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IFLAB-ZINC00180487

 MMsINC code: MMs01976829
Type: Neutral
Formula: C17H17ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CC(CC2)C)c1C(=O)N
InChI:   InChI=1/C17H17ClN2O2S/c1-9-6-7-13-11(8-9)14(15(19)21)17(23-13)20-16(22)10-4-2-3-5-12(10)18/h2-5,9H,6-8H2,1H3,(H2,19,21)(H,20,22)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=77.3131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.854 g/mol  logS: -5.91032  SlogP: 3.87744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022121  Sterimol/B1: 2.92328  Sterimol/B2: 3.21796  Sterimol/B3: 4.57228
  Sterimol/B4: 5.80312  Sterimol/L: 17.3511 
 
 Surface and Volume Properties
  Accessible surface: 566.151  Positive charged surface: 324.502  Negative charged surface: 241.649  Volume: 310.125
  Hydrophobic surface: 429.368  Hydrophilic surface: 136.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.