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ASINEX-ZINC06680923

 MMsINC code: MMs00444621
Type: Neutral
Formula: C17H19ClN2O3S2
SMILES:   Clc1cc(NC(=O)c2scc(S(=O)(=O)N3CC(CCC3)C)c2)ccc1
InChI:   InChI=1/C17H19ClN2O3S2/c1-12-4-3-7-20(10-12)25(22,23)15-9-16(24-11-15)17(21)19-14-6-2-5-13(18)8-14/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3,(H,19,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.935 g/mol  logS: -4.76531  SlogP: 4.0744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366291  Sterimol/B1: 2.92622  Sterimol/B2: 3.51454  Sterimol/B3: 4.09197
  Sterimol/B4: 7.91395  Sterimol/L: 17.7733 
 
 Surface and Volume Properties
  Accessible surface: 627.011  Positive charged surface: 311.261  Negative charged surface: 315.75  Volume: 342.875
  Hydrophobic surface: 510.993  Hydrophilic surface: 116.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.