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ENAMINE-ZINC03365532

 MMsINC code: MMs01398302
Type: Neutral
Formula: C18H19ClN2O4S
SMILES:   Clc1cc(NC(=O)C(OC(=O)c2c(C)c(sc2NC(=O)C)C)C)ccc1
InChI:   InChI=1/C18H19ClN2O4S/c1-9-11(3)26-17(20-12(4)22)15(9)18(24)25-10(2)16(23)21-14-7-5-6-13(19)8-14/h5-8,10H,1-4H3,(H,20,22)(H,21,23)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=93.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.879 g/mol  logS: -5.47286  SlogP: 4.16074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873644  Sterimol/B1: 2.19957  Sterimol/B2: 3.92446  Sterimol/B3: 4.57879
  Sterimol/B4: 9.36245  Sterimol/L: 18.3202 
 
 Surface and Volume Properties
  Accessible surface: 659.631  Positive charged surface: 327.754  Negative charged surface: 331.876  Volume: 349.625
  Hydrophobic surface: 535.263  Hydrophilic surface: 124.368
 
 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.