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ENAMINE-ZINC03545544

 MMsINC code: MMs01500621
Type: Neutral
Formula: C18H16N2O3S
SMILES:   S(Cc1cc(ccc1C)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H16N2O3S/c1-11-3-4-12(2)14(7-11)9-24-18-20-19-17(23-18)13-5-6-15-16(8-13)22-10-21-15/h3-8H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -7.64589  SlogP: 4.64084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359989  Sterimol/B1: 2.2949  Sterimol/B2: 3.35976  Sterimol/B3: 4.23306
  Sterimol/B4: 7.31206  Sterimol/L: 19.757 
 
 Surface and Volume Properties
  Accessible surface: 596.094  Positive charged surface: 340.749  Negative charged surface: 255.345  Volume: 311.25
  Hydrophobic surface: 439.444  Hydrophilic surface: 156.65
 
 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.