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IBS-ZINC05310416

 MMsINC code: MMs01938114
Type: Neutral
Formula: C16H15ClN4O3S
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3cc(OC)c(OC)cc3)nc2nc1
InChI:   InChI=1/C16H15ClN4O3S/c1-23-12-4-3-10(6-13(12)24-2)19-14(22)8-25-16-20-11-5-9(17)7-18-15(11)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.84 g/mol  logS: -6.23812  SlogP: 3.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012487  Sterimol/B1: 2.08497  Sterimol/B2: 2.59583  Sterimol/B3: 3.14411
  Sterimol/B4: 7.47801  Sterimol/L: 21.3973 
 
 Surface and Volume Properties
  Accessible surface: 627.084  Positive charged surface: 401.04  Negative charged surface: 226.043  Volume: 323.75
  Hydrophobic surface: 455.491  Hydrophilic surface: 171.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.