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ENAMINE-ZINC06551442

 MMsINC code: MMs01671659
Type: Neutral
Formula: C19H17ClN4O2S
SMILES:   Clc1ccc(cc1)C(=O)NCCCC(=O)Nc1scc(n1)-c1cccnc1
InChI:   InChI=1/C19H17ClN4O2S/c20-15-7-5-13(6-8-15)18(26)22-10-2-4-17(25)24-19-23-16(12-27-19)14-3-1-9-21-11-14/h1,3,5-9,11-12H,2,4,10H2,(H,22,26)(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.89 g/mol  logS: -4.95383  SlogP: 4.0072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00286276  Sterimol/B1: 2.37514  Sterimol/B2: 2.37556  Sterimol/B3: 2.88264
  Sterimol/B4: 5.57788  Sterimol/L: 24.3857 
 
 Surface and Volume Properties
  Accessible surface: 681.93  Positive charged surface: 380.91  Negative charged surface: 301.021  Volume: 358
  Hydrophobic surface: 555.781  Hydrophilic surface: 126.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.