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ACROSORGANICS-ZINC00125033

 MMsINC code: MMs00004328
Type: Neutral
Formula: C5H6N2OS
SMILES:   s1ccnc1NC(=O)C
InChI:   InChI=1/C5H6N2OS/c1-4(8)7-5-6-2-3-9-5/h2-3H,1H3,(H,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.182 g/mol  logS: -1.0657  SlogP: 1.1015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157186  Sterimol/B1: 2.37478  Sterimol/B2: 2.37533  Sterimol/B3: 2.93523
  Sterimol/B4: 3.50864  Sterimol/L: 10.4804 
 
 Surface and Volume Properties
  Accessible surface: 303.075  Positive charged surface: 180.329  Negative charged surface: 122.746  Volume: 125.125
  Hydrophobic surface: 220.605  Hydrophilic surface: 82.47
 
 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.