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CHEMDIV-ZINC01770682

 MMsINC code: MMs00867815
Type: Neutral
Formula: C8H12N2O2S
SMILES:   s1ccnc1NC(OCCCC)=O
InChI:   InChI=1/C8H12N2O2S/c1-2-3-5-12-8(11)10-7-9-4-6-13-7/h4,6H,2-3,5H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.69334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -2.17936  SlogP: 2.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164649  Sterimol/B1: 2.37598  Sterimol/B2: 2.37617  Sterimol/B3: 3.00262
  Sterimol/B4: 3.64744  Sterimol/L: 15.5021 
 
 Surface and Volume Properties
  Accessible surface: 416.417  Positive charged surface: 285.465  Negative charged surface: 130.952  Volume: 184.625
  Hydrophobic surface: 301.95  Hydrophilic surface: 114.467
 
 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.