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ENAMINE-ZINC03553999

MMsINC code: MMs01505335

Type: Neutral
Formula: C19H21ClN2O4S
SMILES:   Clc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1
InChI:   InChI=1/C19H21ClN2O4S/c1-13-3-5-16(27(24,25)22-7-9-26-10-8-22)12-17(13)19(23)21-18-6-4-15(20)11-14(18)2/h3-6,11-12H,7-10H2,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.906 g/mol  logS: -4.92859  SlogP: 3.23004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674069  Sterimol/B1: 2.35728  Sterimol/B2: 3.02861  Sterimol/B3: 4.23578
  Sterimol/B4: 9.03511  Sterimol/L: 18.0952 
 
 Surface and Volume Properties
  Accessible surface: 636.002  Positive charged surface: 363.86  Negative charged surface: 272.142  Volume: 359.375
  Hydrophobic surface: 548.182  Hydrophilic surface: 87.82
 
 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.