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ASINEX-ZINC04384625

 MMsINC code: MMs00329375
Type: Neutral
Formula: C8H12N2O2S
SMILES:   s1ccnc1NC(=O)CCOCC
InChI:   InChI=1/C8H12N2O2S/c1-2-12-5-3-7(11)10-8-9-4-6-13-8/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)=18.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -1.41011  SlogP: 1.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171396  Sterimol/B1: 2.37556  Sterimol/B2: 2.37571  Sterimol/B3: 3.03397
  Sterimol/B4: 3.70641  Sterimol/L: 15.5205 
 
 Surface and Volume Properties
  Accessible surface: 421.543  Positive charged surface: 294.107  Negative charged surface: 127.437  Volume: 185
  Hydrophobic surface: 314.489  Hydrophilic surface: 107.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.