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ENAMINE-ZINC03264082

 MMsINC code: MMs01338501
Type: Neutral
Formula: C19H16NO3S2-
SMILES:   s1cc(-c2ccc(cc2)C(C)C)c(C(=O)[O-])c1NC(=O)c1sccc1
InChI:   InChI=1/C19H17NO3S2/c1-11(2)12-5-7-13(8-6-12)14-10-25-18(16(14)19(22)23)20-17(21)15-4-3-9-24-15/h3-11H,1-2H3,(H,20,21)(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=45.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -7.28714  SlogP: 4.2158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278386  Sterimol/B1: 2.61128  Sterimol/B2: 3.02015  Sterimol/B3: 3.81728
  Sterimol/B4: 6.43628  Sterimol/L: 19.7549 
 
 Surface and Volume Properties
  Accessible surface: 604.599  Positive charged surface: 302.642  Negative charged surface: 301.957  Volume: 336.125
  Hydrophobic surface: 462.922  Hydrophilic surface: 141.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01338502
ENAMINE-ZINC03264082