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ENAMINE-ZINC00151971

 MMsINC code: MMs01225744
Type: Neutral
Formula: C11H11N3OS
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1N)C
InChI:   InChI=1/C11H11N3OS/c1-7-9(16-11(12)13-7)10(15)14-8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,13)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.295 g/mol  logS: -3.01343  SlogP: 2.28602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250223  Sterimol/B1: 2.0304  Sterimol/B2: 2.06813  Sterimol/B3: 3.18115
  Sterimol/B4: 6.19752  Sterimol/L: 14.5713 
 
 Surface and Volume Properties
  Accessible surface: 438.919  Positive charged surface: 253.893  Negative charged surface: 185.027  Volume: 211
  Hydrophobic surface: 312.645  Hydrophilic surface: 126.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.