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ENAMINE-ZINC03445173

 MMsINC code: MMs01446850
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S(CC1Oc2c(OC1)cccc2)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H14N2O5S/c1-2-4-15-13(3-1)21-8-12(24-15)9-26-18-20-19-17(25-18)11-5-6-14-16(7-11)23-10-22-14/h1-7,12H,8-10H2/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -6.97409  SlogP: 3.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137246  Sterimol/B1: 2.50907  Sterimol/B2: 3.48627  Sterimol/B3: 3.49324
  Sterimol/B4: 5.2004  Sterimol/L: 21.601 
 
 Surface and Volume Properties
  Accessible surface: 618.169  Positive charged surface: 364.406  Negative charged surface: 253.764  Volume: 318.875
  Hydrophobic surface: 442.735  Hydrophilic surface: 175.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  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: no related molecules available.