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ENAMINE-ZINC05256977

 MMsINC code: MMs01602437
Type: Ionized
Formula: C19H15N2O2S-
SMILES:   S(C(C(=O)[O-])c1ccccc1)c1nc(cc(n1)C)-c1ccccc1
InChI:   InChI=1/C19H16N2O2S/c1-13-12-16(14-8-4-2-5-9-14)21-19(20-13)24-17(18(22)23)15-10-6-3-7-11-15/h2-12,17H,1H3,(H,22,23)/p-1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -6.64364  SlogP: 3.13082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512684  Sterimol/B1: 1.969  Sterimol/B2: 2.89807  Sterimol/B3: 4.27212
  Sterimol/B4: 8.6325  Sterimol/L: 17.4554 
 
 Surface and Volume Properties
  Accessible surface: 592.636  Positive charged surface: 292.884  Negative charged surface: 294.772  Volume: 321.25
  Hydrophobic surface: 476.061  Hydrophilic surface: 116.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01602436
ENAMINE-ZINC05256977