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ENAMINE-ZINC03309101

 MMsINC code: MMs01362812
Type: Neutral
Formula: C15H12N2O4S
SMILES:   S(CC(=O)c1ccccc1OC)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H12N2O4S/c1-19-12-6-3-2-5-10(12)11(18)9-22-15-17-16-14(21-15)13-7-4-8-20-13/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.337 g/mol  logS: -6.69213  SlogP: 3.3132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00361492  Sterimol/B1: 2.37676  Sterimol/B2: 2.37756  Sterimol/B3: 2.57395
  Sterimol/B4: 7.07751  Sterimol/L: 18.2553 
 
 Surface and Volume Properties
  Accessible surface: 551.229  Positive charged surface: 293.817  Negative charged surface: 257.412  Volume: 276.625
  Hydrophobic surface: 397.722  Hydrophilic surface: 153.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.