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ENAMINE-ZINC04890061

 MMsINC code: MMs01561934
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1cc(NC(=O)c2sccc2)c(cc1)C(OC(C(=O)N1CCCC1)C)=O
InChI:   InChI=1/C19H19ClN2O4S/c1-12(18(24)22-8-2-3-9-22)26-19(25)14-7-6-13(20)11-15(14)21-17(23)16-5-4-10-27-16/h4-7,10-12H,2-3,8-9H2,1H3,(H,21,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=82.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -5.22373  SlogP: 3.8215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556579  Sterimol/B1: 2.04876  Sterimol/B2: 5.57641  Sterimol/B3: 6.51168
  Sterimol/B4: 7.06022  Sterimol/L: 16.3893 
 
 Surface and Volume Properties
  Accessible surface: 665.076  Positive charged surface: 351.828  Negative charged surface: 313.248  Volume: 356.875
  Hydrophobic surface: 557.675  Hydrophilic surface: 107.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.