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ENAMINE-ZINC02798433

 MMsINC code: MMs01287686
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S(CC(=O)N)c1[nH]c2c(n1)cc(OCC)cc2
InChI:   InChI=1/C11H13N3O2S/c1-2-16-7-3-4-8-9(5-7)14-11(13-8)17-6-10(12)15/h3-5H,2,6H2,1H3,(H2,12,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -4.08387  SlogP: 1.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00895136  Sterimol/B1: 2.1993  Sterimol/B2: 2.3747  Sterimol/B3: 2.37599
  Sterimol/B4: 6.15063  Sterimol/L: 16.9323 
 
 Surface and Volume Properties
  Accessible surface: 485.494  Positive charged surface: 311.173  Negative charged surface: 174.321  Volume: 229.5
  Hydrophobic surface: 254.919  Hydrophilic surface: 230.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.