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ASINEX-ZINC06681633

 MMsINC code: MMs00445100
Type: Neutral
Formula: C13H13ClN2O3S2
SMILES:   Clc1cc(NS(=O)(=O)c2cc(sc2)C(=O)NCC)ccc1
InChI:   InChI=1/C13H13ClN2O3S2/c1-2-15-13(17)12-7-11(8-20-12)21(18,19)16-10-5-3-4-9(14)6-10/h3-8,16H,2H2,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.843 g/mol  logS: -4.06102  SlogP: 2.952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976318  Sterimol/B1: 3.42287  Sterimol/B2: 4.27109  Sterimol/B3: 4.73073
  Sterimol/B4: 6.02394  Sterimol/L: 14.7054 
 
 Surface and Volume Properties
  Accessible surface: 546.524  Positive charged surface: 253.513  Negative charged surface: 293.011  Volume: 285
  Hydrophobic surface: 394.149  Hydrophilic surface: 152.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.