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ENAMINE-ZINC03287535

 MMsINC code: MMs01351313
Type: Neutral
Formula: C11H16N4O2S
SMILES:   S(CC(=O)NC(=O)NC(C)(C)C)c1ncccn1
InChI:   InChI=1/C11H16N4O2S/c1-11(2,3)15-9(17)14-8(16)7-18-10-12-5-4-6-13-10/h4-6H,7H2,1-3H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.341 g/mol  logS: -3.29361  SlogP: 1.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309593  Sterimol/B1: 2.37498  Sterimol/B2: 3.03866  Sterimol/B3: 4.56643
  Sterimol/B4: 4.87425  Sterimol/L: 17.0483 
 
 Surface and Volume Properties
  Accessible surface: 506.524  Positive charged surface: 346.325  Negative charged surface: 160.199  Volume: 250.75
  Hydrophobic surface: 304.711  Hydrophilic surface: 201.813
 
 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.