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ENAMINE-ZINC03252608

 MMsINC code: MMs01331586
Type: Neutral
Formula: C16H13N2O3S-
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C16H14N2O3S/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=42.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.71324  SlogP: 1.32037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031938  Sterimol/B1: 2.22563  Sterimol/B2: 3.69222  Sterimol/B3: 4.48491
  Sterimol/B4: 5.4226  Sterimol/L: 16.5254 
 
 Surface and Volume Properties
  Accessible surface: 529.018  Positive charged surface: 247.799  Negative charged surface: 276.835  Volume: 283.25
  Hydrophobic surface: 390.697  Hydrophilic surface: 138.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01331587
ENAMINE-ZINC03252608