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PUBCHEM-ZINC00325453

 MMsINC code: MMs02654709
Type: Neutral
Formula: C11H17N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C)CC(C)C
InChI:   InChI=1/C11H17N3O2S/c1-8(2)6-14(9(3)15)7-10(16)13-11-12-4-5-17-11/h4-5,8H,6-7H2,1-3H3,(H,12,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.342 g/mol  logS: -1.86303  SlogP: 1.5861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113014  Sterimol/B1: 2.47715  Sterimol/B2: 2.64838  Sterimol/B3: 4.22815
  Sterimol/B4: 6.77021  Sterimol/L: 14.8024 
 
 Surface and Volume Properties
  Accessible surface: 476.512  Positive charged surface: 305.238  Negative charged surface: 171.274  Volume: 241.5
  Hydrophobic surface: 339.723  Hydrophilic surface: 136.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.