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ENAMINE-ZINC05265712

 MMsINC code: MMs01605252
Type: Neutral
Formula: C17H13ClN4OS
SMILES:   Clc1cc2[nH]c(SCC(=O)c3c4c([nH]c3C)cccc4)nc2nc1
InChI:   InChI=1/C17H13ClN4OS/c1-9-15(11-4-2-3-5-12(11)20-9)14(23)8-24-17-21-13-6-10(18)7-19-16(13)22-17/h2-7,20H,8H2,1H3,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.837 g/mol  logS: -6.84347  SlogP: 4.37602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083083  Sterimol/B1: 2.19654  Sterimol/B2: 4.24184  Sterimol/B3: 4.52792
  Sterimol/B4: 8.27959  Sterimol/L: 18.0991 
 
 Surface and Volume Properties
  Accessible surface: 596.413  Positive charged surface: 297.783  Negative charged surface: 293.811  Volume: 310.25
  Hydrophobic surface: 428.855  Hydrophilic surface: 167.558
 
 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.