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ENAMINE-ZINC04242202

 MMsINC code: MMs01536679
Type: Neutral
Formula: C16H15ClN2O4S
SMILES:   Clc1sc(cc1)C(OC(C(=O)Nc1ccc(NC(=O)C)cc1)C)=O
InChI:   InChI=1/C16H15ClN2O4S/c1-9(23-16(22)13-7-8-14(17)24-13)15(21)19-12-5-3-11(4-6-12)18-10(2)20/h3-9H,1-2H3,(H,18,20)(H,19,21)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.825 g/mol  logS: -5.15192  SlogP: 3.5439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427811  Sterimol/B1: 2.27301  Sterimol/B2: 2.50249  Sterimol/B3: 4.49763
  Sterimol/B4: 8.51326  Sterimol/L: 19.5171 
 
 Surface and Volume Properties
  Accessible surface: 621.015  Positive charged surface: 294.507  Negative charged surface: 326.508  Volume: 314.625
  Hydrophobic surface: 476.104  Hydrophilic surface: 144.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.