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ENAMINE-ZINC03324042

 MMsINC code: MMs01371961
Type: Neutral
Formula: C15H12Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1CCNC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C15H12Cl2N2O2S/c16-11-6-5-10(13(17)9-11)7-8-18-15-12-3-1-2-4-14(12)22(20,21)19-15/h1-6,9H,7-8H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.245 g/mol  logS: -5.32518  SlogP: 3.27457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578241  Sterimol/B1: 2.49793  Sterimol/B2: 3.76038  Sterimol/B3: 4.52266
  Sterimol/B4: 6.62305  Sterimol/L: 17.7606 
 
 Surface and Volume Properties
  Accessible surface: 563.377  Positive charged surface: 214.843  Negative charged surface: 348.534  Volume: 290
  Hydrophobic surface: 447.231  Hydrophilic surface: 116.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.