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ENAMINE-ZINC03342505

 MMsINC code: MMs01384006
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S(CCOc1ccc(OC)cc1)c1[nH]ncn1
InChI:   InChI=1/C11H13N3O2S/c1-15-9-2-4-10(5-3-9)16-6-7-17-11-12-8-13-14-11/h2-5,8H,6-7H2,1H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -3.50162  SlogP: 1.9844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00848443  Sterimol/B1: 2.37491  Sterimol/B2: 2.37776  Sterimol/B3: 2.60471
  Sterimol/B4: 5.40234  Sterimol/L: 17.5482 
 
 Surface and Volume Properties
  Accessible surface: 489.239  Positive charged surface: 337.568  Negative charged surface: 151.671  Volume: 231.125
  Hydrophobic surface: 314.039  Hydrophilic surface: 175.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.