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IFLAB-ZINC02709457

 MMsINC code: MMs01997941
Type: Neutral
Formula: C25H23N5O5S2
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(
ccn2)C)cc1
InChI:   InChI=1/C25H23N5O5S2/c1-18-16-17-26-25(27-18)29-36(32,33)22-14-10-20(11-15-22)28-24(31)19-8-12-23(13-9-19)37(34,35)30(2)21-6-4-3-5-7-21/h3-17H,1-2H3,(H,28,31)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.621 g/mol  logS: -6.57212  SlogP: 3.66322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416754  Sterimol/B1: 2.49767  Sterimol/B2: 2.84103  Sterimol/B3: 5.51618
  Sterimol/B4: 8.35233  Sterimol/L: 22.7985 
 
 Surface and Volume Properties
  Accessible surface: 810.047  Positive charged surface: 454.736  Negative charged surface: 355.311  Volume: 467.875
  Hydrophobic surface: 613.004  Hydrophilic surface: 197.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.