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ENAMINE-ZINC04890059

 MMsINC code: MMs01561933
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-/m0/s1

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Potential Energy
Epot(MMFF94)=83.2056 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: 0.0429876  Sterimol/B1: 2.14804  Sterimol/B2: 5.28912  Sterimol/B3: 6.49208
  Sterimol/B4: 7.17116  Sterimol/L: 17.1139 
 
 Surface and Volume Properties
  Accessible surface: 662.47  Positive charged surface: 348.211  Negative charged surface: 314.259  Volume: 358.125
  Hydrophobic surface: 558.447  Hydrophilic surface: 104.023
 
 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.