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ENAMINE-ZINC03328920

 MMsINC code: MMs01375347
Type: Neutral
Formula: C11H8ClN3O2S2
SMILES:   Clc1sc(S(=O)(=O)Nc2cc3n[nH]cc3cc2)cc1
InChI:   InChI=1/C11H8ClN3O2S2/c12-10-3-4-11(18-10)19(16,17)15-8-2-1-7-6-13-14-9(7)5-8/h1-6,15H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.789 g/mol  logS: -4.34  SlogP: 3.0786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171452  Sterimol/B1: 2.88658  Sterimol/B2: 3.05261  Sterimol/B3: 4.73239
  Sterimol/B4: 7.27255  Sterimol/L: 12.1477 
 
 Surface and Volume Properties
  Accessible surface: 470.013  Positive charged surface: 185.118  Negative charged surface: 279.618  Volume: 242.5
  Hydrophobic surface: 293.2  Hydrophilic surface: 176.813
 
 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.