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CHEMDIV-ZINC02933066

 MMsINC code: MMs00893737
Type: Neutral
Formula: C20H16ClN5OS2
SMILES:   Clc1ccc(cc1)CNc1nc(SCC(=O)Nc2sccn2)nc2c1cccc2
InChI:   InChI=1/C20H16ClN5OS2/c21-14-7-5-13(6-8-14)11-23-18-15-3-1-2-4-16(15)24-20(26-18)29-12-17(27)25-19-22-9-10-28-19/h1-10H,11-12H2,(H,22,25,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=62.8705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.967 g/mol  logS: -7.83527  SlogP: 5.349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222107  Sterimol/B1: 2.96248  Sterimol/B2: 3.61858  Sterimol/B3: 3.61863
  Sterimol/B4: 9.03819  Sterimol/L: 22.8961 
 
 Surface and Volume Properties
  Accessible surface: 717.318  Positive charged surface: 368.162  Negative charged surface: 343.62  Volume: 385.125
  Hydrophobic surface: 559.885  Hydrophilic surface: 157.433
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.