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PUBCHEM-ZINC00383919

 MMsINC code: MMs02668653
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(C)c1nc(NCc2cc(OC)ccc2)c(cn1)CO
InChI:   InChI=1/C14H17N3O2S/c1-19-12-5-3-4-10(6-12)7-15-13-11(9-18)8-16-14(17-13)20-2/h3-6,8,18H,7,9H2,1-2H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -3.6079  SlogP: 2.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723175  Sterimol/B1: 2.44332  Sterimol/B2: 4.69394  Sterimol/B3: 5.73326
  Sterimol/B4: 5.97133  Sterimol/L: 16.5987 
 
 Surface and Volume Properties
  Accessible surface: 554.728  Positive charged surface: 389.262  Negative charged surface: 165.466  Volume: 275.25
  Hydrophobic surface: 407.156  Hydrophilic surface: 147.572
 
 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.