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ENAMINE-ZINC05829343

MMsINC code: MMs01641843

Type: Neutral
Formula: C17H12NO3S-
SMILES:   s1c2c(nc1/C(=C\c1cc(O)ccc1)/CC(=O)[O-])cccc2
InChI:   InChI=1/C17H13NO3S/c19-13-5-3-4-11(9-13)8-12(10-16(20)21)17-18-14-6-1-2-7-15(14)22-17/h1-9,19H,10H2,(H,20,21)/p-1/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.1733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -3.93494  SlogP: 2.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610938  Sterimol/B1: 2.65302  Sterimol/B2: 3.10076  Sterimol/B3: 3.88675
  Sterimol/B4: 7.28618  Sterimol/L: 16.3013 
 
 Surface and Volume Properties
  Accessible surface: 530.323  Positive charged surface: 267.246  Negative charged surface: 263.077  Volume: 283.5
  Hydrophobic surface: 383.399  Hydrophilic surface: 146.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01641844
ENAMINE-ZINC05829343