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ASINEX-ZINC04487039

 MMsINC code: MMs00340603
Type: Neutral
Formula: C7H8N2OS
SMILES:   S(CC)c1ncc(cn1)C=O
InChI:   InChI=1/C7H8N2OS/c1-2-11-7-8-3-6(5-10)4-9-7/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.22 g/mol  logS: -2.2442  SlogP: 1.4011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0179837  Sterimol/B1: 2.37515  Sterimol/B2: 2.37542  Sterimol/B3: 3.47856
  Sterimol/B4: 3.59497  Sterimol/L: 12.2722 
 
 Surface and Volume Properties
  Accessible surface: 358.335  Positive charged surface: 248.509  Negative charged surface: 109.826  Volume: 157.125
  Hydrophobic surface: 207.103  Hydrophilic surface: 151.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.