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ENAMINE-ZINC05018421

 MMsINC code: MMs01575512
Type: Neutral
Formula: C19H14N2O6S
SMILES:   S(CC(=O)c1cc2OCCOc2cc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C19H14N2O6S/c22-13(11-1-3-14-16(7-11)24-6-5-23-14)9-28-19-21-20-18(27-19)12-2-4-15-17(8-12)26-10-25-15/h1-4,7-8H,5-6,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.395 g/mol  logS: -7.279  SlogP: 3.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00488653  Sterimol/B1: 2.87223  Sterimol/B2: 2.88165  Sterimol/B3: 2.91751
  Sterimol/B4: 5.61811  Sterimol/L: 22.4714 
 
 Surface and Volume Properties
  Accessible surface: 635.599  Positive charged surface: 384.606  Negative charged surface: 250.994  Volume: 336.5
  Hydrophobic surface: 423.5  Hydrophilic surface: 212.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  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: no related molecules available.