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ENAMINE-ZINC03560625

 MMsINC code: MMs01508767
Type: Neutral
Formula: C17H14ClN3O2S
SMILES:   Clc1ncc(cc1)C(=O)Nc1sc(C)c(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H14ClN3O2S/c1-10-15(11-3-6-13(23-2)7-4-11)20-17(24-10)21-16(22)12-5-8-14(18)19-9-12/h3-9H,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.837 g/mol  logS: -5.3726  SlogP: 4.42782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134045  Sterimol/B1: 2.33226  Sterimol/B2: 2.49201  Sterimol/B3: 3.3903
  Sterimol/B4: 7.19995  Sterimol/L: 20.5137 
 
 Surface and Volume Properties
  Accessible surface: 592.041  Positive charged surface: 325.48  Negative charged surface: 266.561  Volume: 313.5
  Hydrophobic surface: 496.326  Hydrophilic surface: 95.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.