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ENAMINE-ZINC06588066

 MMsINC code: MMs01679397
Type: Neutral
Formula: C11H14N4O2S
SMILES:   s1cc(nc1C)C=1C(=O)NC(=O)N(CCC)C=1N
InChI:   InChI=1/C11H14N4O2S/c1-3-4-15-9(12)8(10(16)14-11(15)17)7-5-18-6(2)13-7/h5H,3-4,12H2,1-2H3,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.325 g/mol  logS: -1.67449  SlogP: 1.04062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418343  Sterimol/B1: 2.43443  Sterimol/B2: 2.5468  Sterimol/B3: 3.14437
  Sterimol/B4: 6.92521  Sterimol/L: 13.5762 
 
 Surface and Volume Properties
  Accessible surface: 463.411  Positive charged surface: 283.508  Negative charged surface: 179.903  Volume: 234.5
  Hydrophobic surface: 298.235  Hydrophilic surface: 165.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.