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ASINEX-ZINC02240058

 MMsINC code: MMs00266185
Type: Neutral
Formula: C8H11N3O3S
SMILES:   s1ccnc1NC(=O)C(=O)NCCCO
InChI:   InChI=1/C8H11N3O3S/c12-4-1-2-9-6(13)7(14)11-8-10-3-5-15-8/h3,5,12H,1-2,4H2,(H,9,13)(H,10,11,14)

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Potential Energy
Epot(MMFF94)=28.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.26 g/mol  logS: -1.23014  SlogP: -0.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110838  Sterimol/B1: 2.37466  Sterimol/B2: 2.37619  Sterimol/B3: 2.51274
  Sterimol/B4: 4.86782  Sterimol/L: 16.7381 
 
 Surface and Volume Properties
  Accessible surface: 447.877  Positive charged surface: 289.656  Negative charged surface: 158.221  Volume: 197
  Hydrophobic surface: 268.014  Hydrophilic surface: 179.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.