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ASINEX-ZINC01769757

 MMsINC code: MMs00256598
Type: Neutral
Formula: C14H17N3O2S
SMILES:   s1c2CCCCc2c2c1ncnc2NCCCC(O)=O
InChI:   InChI=1/C14H17N3O2S/c18-11(19)6-3-7-15-13-12-9-4-1-2-5-10(9)20-14(12)17-8-16-13/h8H,1-7H2,(H,18,19)(H,15,16,17)

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Potential Energy
Epot(MMFF94)=27.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -3.82873  SlogP: 2.84674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287661  Sterimol/B1: 2.49502  Sterimol/B2: 2.92342  Sterimol/B3: 2.9747
  Sterimol/B4: 8.6904  Sterimol/L: 15.2189 
 
 Surface and Volume Properties
  Accessible surface: 514.79  Positive charged surface: 359.437  Negative charged surface: 149.883  Volume: 268.25
  Hydrophobic surface: 337.307  Hydrophilic surface: 177.483
 
 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


MMs00256599
ASINEX-ZINC01769757