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IBS-ZINC02428783

 MMsINC code: MMs01861056
Type: Neutral
Formula: C25H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc(ccc1)C(OCC)=O)cccc2)c1cc(C)c(cc1)
C
InChI:   InChI=1/C25H24N4O4S/c1-4-33-25(30)18-8-7-9-19(15-18)26-23-24(28-22-11-6-5-10-21(22)27-23)29-34(31,32)20-13-12-16(2)17(3)14-20/h5-15H,4H2,1-3H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.557 g/mol  logS: -6.24554  SlogP: 4.96774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590937  Sterimol/B1: 3.84791  Sterimol/B2: 5.49291  Sterimol/B3: 5.57206
  Sterimol/B4: 6.41124  Sterimol/L: 20.4715 
 
 Surface and Volume Properties
  Accessible surface: 742.167  Positive charged surface: 426.105  Negative charged surface: 316.062  Volume: 434.5
  Hydrophobic surface: 570.086  Hydrophilic surface: 172.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.