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ENAMINE-ZINC04218291

 MMsINC code: MMs01535210
Type: Neutral
Formula: C10H15N3OS
SMILES:   s1cc(nc1CC(=O)N1CCNCC1)C
InChI:   InChI=1/C10H15N3OS/c1-8-7-15-9(12-8)6-10(14)13-4-2-11-3-5-13/h7,11H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.316 g/mol  logS: -0.41711  SlogP: 0.42579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771509  Sterimol/B1: 2.46712  Sterimol/B2: 3.36804  Sterimol/B3: 3.98661
  Sterimol/B4: 4.97727  Sterimol/L: 14.0298 
 
 Surface and Volume Properties
  Accessible surface: 443.634  Positive charged surface: 314.257  Negative charged surface: 129.378  Volume: 214.25
  Hydrophobic surface: 376.433  Hydrophilic surface: 67.201
 
 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


MMs01535211
ENAMINE-ZINC04218291