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ASINEX-ZINC01326943

 MMsINC code: MMs00235621
Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(S(=O)(=O)c2ccc(cc2)C)CC1
InChI:   InChI=1/C19H20ClN3O2S/c1-13-2-5-16(6-3-13)26(24,25)23-10-8-14(9-11-23)19-21-17-7-4-15(20)12-18(17)22-19/h2-7,12,14H,8-11H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=36.7102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -5.01448  SlogP: 4.09302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111207  Sterimol/B1: 1.969  Sterimol/B2: 3.53779  Sterimol/B3: 3.93794
  Sterimol/B4: 8.95835  Sterimol/L: 16.5279 
 
 Surface and Volume Properties
  Accessible surface: 623.889  Positive charged surface: 334.325  Negative charged surface: 289.565  Volume: 349.25
  Hydrophobic surface: 529.024  Hydrophilic surface: 94.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.