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IFLAB-ZINC05145790

 MMsINC code: MMs02071879
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc2c(CCCC2)c1C(=O)NC(OC)=O
InChI:   InChI=1/C18H17ClN2O4S/c1-25-18(24)21-16(23)14-12-7-2-3-8-13(12)26-17(14)20-15(22)10-5-4-6-11(19)9-10/h4-6,9H,2-3,7-8H2,1H3,(H,20,22)(H,21,23,24)

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Potential Energy
Epot(MMFF94)=60.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -5.75324  SlogP: 4.02874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346201  Sterimol/B1: 2.12636  Sterimol/B2: 2.36345  Sterimol/B3: 4.1194
  Sterimol/B4: 11.0698  Sterimol/L: 16.154 
 
 Surface and Volume Properties
  Accessible surface: 631.041  Positive charged surface: 363.878  Negative charged surface: 267.163  Volume: 338.125
  Hydrophobic surface: 515.542  Hydrophilic surface: 115.499
 
 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.