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IFLAB-ZINC01518481

 MMsINC code: MMs01985113
Type: Neutral
Formula: C17H16Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2c(CC(CC2)C)c1C(=O)N
InChI:   InChI=1/C17H16Cl2N2O2S/c1-8-2-5-13-11(6-8)14(15(20)22)17(24-13)21-16(23)10-4-3-9(18)7-12(10)19/h3-4,7-8H,2,5-6H2,1H3,(H2,20,22)(H,21,23)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=75.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.299 g/mol  logS: -6.64461  SlogP: 4.53084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218185  Sterimol/B1: 2.92582  Sterimol/B2: 3.21551  Sterimol/B3: 4.55753
  Sterimol/B4: 5.83016  Sterimol/L: 18.5478 
 
 Surface and Volume Properties
  Accessible surface: 591.905  Positive charged surface: 302.736  Negative charged surface: 289.169  Volume: 324.625
  Hydrophobic surface: 455.121  Hydrophilic surface: 136.784
 
 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.