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PUBCHEM-ZINC00367513

 MMsINC code: MMs02664750
Type: Neutral
Formula: C9H13N3OS
SMILES:   S(CC(=O)N(C)C)c1nc(ccn1)C
InChI:   InChI=1/C9H13N3OS/c1-7-4-5-10-9(11-7)14-6-8(13)12(2)3/h4-5H,6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.289 g/mol  logS: -2.29085  SlogP: 0.96532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165571  Sterimol/B1: 2.37662  Sterimol/B2: 2.51227  Sterimol/B3: 2.91604
  Sterimol/B4: 5.14166  Sterimol/L: 14.5669 
 
 Surface and Volume Properties
  Accessible surface: 439.167  Positive charged surface: 325.766  Negative charged surface: 113.401  Volume: 202.5
  Hydrophobic surface: 343.347  Hydrophilic surface: 95.82
 
 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.