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ENAMINE-ZINC05120746

 MMsINC code: MMs01589842
Type: Neutral
Formula: C13H10ClN3O3S
SMILES:   Clc1ncc(S(=O)(=O)N2CC(=O)Nc3c2cccc3)cc1
InChI:   InChI=1/C13H10ClN3O3S/c14-12-6-5-9(7-15-12)21(19,20)17-8-13(18)16-10-3-1-2-4-11(10)17/h1-7H,8H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.76 g/mol  logS: -3.26064  SlogP: 1.8824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933517  Sterimol/B1: 2.91115  Sterimol/B2: 3.30416  Sterimol/B3: 4.5653
  Sterimol/B4: 7.52465  Sterimol/L: 13.8172 
 
 Surface and Volume Properties
  Accessible surface: 483.562  Positive charged surface: 213.48  Negative charged surface: 270.082  Volume: 257.25
  Hydrophobic surface: 324.657  Hydrophilic surface: 158.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.