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IBS-ZINC02450103

 MMsINC code: MMs01868207
Type: Neutral
Formula: C16H15ClN4OS
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3cc(ccc3C)C)nc2nc1
InChI:   InChI=1/C16H15ClN4OS/c1-9-3-4-10(2)12(5-9)19-14(22)8-23-16-20-13-6-11(17)7-18-15(13)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)=70.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.842 g/mol  logS: -6.77175  SlogP: 3.95894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011271  Sterimol/B1: 2.02954  Sterimol/B2: 2.30524  Sterimol/B3: 3.13963
  Sterimol/B4: 7.47754  Sterimol/L: 19.719 
 
 Surface and Volume Properties
  Accessible surface: 591.453  Positive charged surface: 324.542  Negative charged surface: 266.911  Volume: 306.25
  Hydrophobic surface: 449.566  Hydrophilic surface: 141.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.