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ASINEX-ZINC00801371

 MMsINC code: MMs00170334
Type: Neutral
Formula: C19H21ClN2O4S
SMILES:   Clc1ccccc1CNC(=O)C1N(S(=O)(=O)c2ccc(OC)cc2)CCC1
InChI:   InChI=1/C19H21ClN2O4S/c1-26-15-8-10-16(11-9-15)27(24,25)22-12-4-7-18(22)19(23)21-13-14-5-2-3-6-17(14)20/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.906 g/mol  logS: -4.57596  SlogP: 3.0845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100329  Sterimol/B1: 2.16012  Sterimol/B2: 2.83452  Sterimol/B3: 5.24132
  Sterimol/B4: 10.4796  Sterimol/L: 15.5849 
 
 Surface and Volume Properties
  Accessible surface: 646.229  Positive charged surface: 380.132  Negative charged surface: 266.096  Volume: 360
  Hydrophobic surface: 562.151  Hydrophilic surface: 84.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.