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PUBCHEM-ZINC00339752

 MMsINC code: MMs02658973
Type: Neutral
Formula: C7H10N2OS
SMILES:   s1c(cnc1NC(=O)C)CC
InChI:   InChI=1/C7H10N2OS/c1-3-6-4-8-7(11-6)9-5(2)10/h4H,3H2,1-2H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.236 g/mol  logS: -1.58086  SlogP: 1.66387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446762  Sterimol/B1: 2.15115  Sterimol/B2: 3.18636  Sterimol/B3: 3.51412
  Sterimol/B4: 3.90851  Sterimol/L: 12.9403 
 
 Surface and Volume Properties
  Accessible surface: 369.869  Positive charged surface: 242.377  Negative charged surface: 127.492  Volume: 160.125
  Hydrophobic surface: 269.643  Hydrophilic surface: 100.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.