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OAKWOOD-ZINC00406554

 MMsINC code: MMs02542980
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S=C(Nc1cc(OC)c(OC)c(OC)c1)N
InChI:   InChI=1/C10H14N2O3S/c1-13-7-4-6(12-10(11)16)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H3,11,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -2.72039  SlogP: 1.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526826  Sterimol/B1: 2.10028  Sterimol/B2: 2.82373  Sterimol/B3: 3.26025
  Sterimol/B4: 9.30985  Sterimol/L: 12.8168 
 
 Surface and Volume Properties
  Accessible surface: 451.81  Positive charged surface: 355.499  Negative charged surface: 96.3107  Volume: 219.25
  Hydrophobic surface: 289.979  Hydrophilic surface: 161.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.