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KEYORGANICS-ZINC01399953

 MMsINC code: MMs02105798
Type: Neutral
Formula: C6H8N2OS
SMILES:   s1c(cnc1NC)C(=O)C
InChI:   InChI=1/C6H8N2OS/c1-4(9)5-3-8-6(7-2)10-5/h3H,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.209 g/mol  logS: -1.1179  SlogP: 1.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216368  Sterimol/B1: 2.37518  Sterimol/B2: 2.37599  Sterimol/B3: 2.60763
  Sterimol/B4: 4.64573  Sterimol/L: 12.0028 
 
 Surface and Volume Properties
  Accessible surface: 335.501  Positive charged surface: 230.31  Negative charged surface: 105.191  Volume: 144.375
  Hydrophobic surface: 249.431  Hydrophilic surface: 86.07
 
 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.