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ENAMINE-ZINC03337748

 MMsINC code: MMs01380982
Type: Neutral
Formula: C12H7Cl2N3S
SMILES:   Clc1cc(Nc2ncnc3sccc23)cc(Cl)c1
InChI:   InChI=1/C12H7Cl2N3S/c13-7-3-8(14)5-9(4-7)17-11-10-1-2-18-12(10)16-6-15-11/h1-6H,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.181 g/mol  logS: -5.95283  SlogP: 4.7417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311964  Sterimol/B1: 2.90188  Sterimol/B2: 3.05885  Sterimol/B3: 3.26938
  Sterimol/B4: 6.16186  Sterimol/L: 13.8657 
 
 Surface and Volume Properties
  Accessible surface: 470.805  Positive charged surface: 172.576  Negative charged surface: 292.743  Volume: 241.625
  Hydrophobic surface: 392.604  Hydrophilic surface: 78.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.