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PUBCHEM-ZINC00512443

 MMsINC code: MMs02696467
Type: Neutral
Formula: C7H8N2OS
SMILES:   s1ccnc1NC(=O)C1CC1
InChI:   InChI=1/C7H8N2OS/c10-6(5-1-2-5)9-7-8-3-4-11-7/h3-5H,1-2H2,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.22 g/mol  logS: -1.3672  SlogP: 1.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468886  Sterimol/B1: 2.4672  Sterimol/B2: 2.5707  Sterimol/B3: 3.1565
  Sterimol/B4: 4.67137  Sterimol/L: 12.1633 
 
 Surface and Volume Properties
  Accessible surface: 358.417  Positive charged surface: 208.049  Negative charged surface: 150.368  Volume: 154
  Hydrophobic surface: 249.599  Hydrophilic surface: 108.818
 
 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.