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CHEMBRIDGE-ZINC04832031

 MMsINC code: MMs00794821
Type: Neutral
Formula: C11H17N3OS
SMILES:   s1ccnc1NC(=O)CN1CCC(CC1)C
InChI:   InChI=1/C11H17N3OS/c1-9-2-5-14(6-3-9)8-10(15)13-11-12-4-7-16-11/h4,7,9H,2-3,5-6,8H2,1H3,(H,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.343 g/mol  logS: -2.2256  SlogP: 1.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423281  Sterimol/B1: 2.66575  Sterimol/B2: 2.98309  Sterimol/B3: 3.46033
  Sterimol/B4: 5.06872  Sterimol/L: 15.675 
 
 Surface and Volume Properties
  Accessible surface: 463.932  Positive charged surface: 341.683  Negative charged surface: 122.25  Volume: 229.75
  Hydrophobic surface: 370.767  Hydrophilic surface: 93.165
 
 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


MMs00794822
CHEMBRIDGE-ZINC04832031