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CHEMDIV-ZINC04787442

 MMsINC code: MMs00954165
Type: Neutral
Formula: C26H24N8O4S2
SMILES:   s1c2N=CN(CC(=O)Nc3cc4c(nc3)cccc4)C(=O)c2c(S(=O)(=O)N2CCN(CC2
)c2ncccn2)c1C
InChI:   InChI=1/C26H24N8O4S2/c1-17-23(40(37,38)34-11-9-32(10-12-34)26-27-7-4-8-28-26)22-24(39-17)30-16-33(25(22)36)15-21(35)31-19-13-18-5-2-3-6-20(18)29-14-19/h2-8,13-14,16H,9-12,15H2,1H3,(H,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.662 g/mol  logS: -6.13386  SlogP: 2.65992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895661  Sterimol/B1: 2.74826  Sterimol/B2: 4.09356  Sterimol/B3: 6.29575
  Sterimol/B4: 11.0155  Sterimol/L: 22.5532 
 
 Surface and Volume Properties
  Accessible surface: 825.428  Positive charged surface: 544.855  Negative charged surface: 275.727  Volume: 491.25
  Hydrophobic surface: 639.697  Hydrophilic surface: 185.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.