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ASINEX-ZINC00617936

 MMsINC code: MMs00141477
Type: Neutral
Formula: C10H15N3OS
SMILES:   S(CC(=O)N(C)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C10H15N3OS/c1-7-5-8(2)12-10(11-7)15-6-9(14)13(3)4/h5H,6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.316 g/mol  logS: -2.60424  SlogP: 1.27374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197778  Sterimol/B1: 1.969  Sterimol/B2: 2.51209  Sterimol/B3: 2.51335
  Sterimol/B4: 6.71697  Sterimol/L: 14.529 
 
 Surface and Volume Properties
  Accessible surface: 463.053  Positive charged surface: 330.501  Negative charged surface: 132.552  Volume: 220.625
  Hydrophobic surface: 370.517  Hydrophilic surface: 92.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.