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PUBCHEM-ZINC02069483

 MMsINC code: MMs02868939
Type: Neutral
Formula: C7H10N2O2S
SMILES:   s1ccnc1NC(=O)COCC
InChI:   InChI=1/C7H10N2O2S/c1-2-11-5-6(10)9-7-8-3-4-12-7/h3-4H,2,5H2,1H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -1.52819  SlogP: 1.1181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173367  Sterimol/B1: 2.37521  Sterimol/B2: 2.37605  Sterimol/B3: 2.72926
  Sterimol/B4: 4.02256  Sterimol/L: 14.2725 
 
 Surface and Volume Properties
  Accessible surface: 394.027  Positive charged surface: 268.125  Negative charged surface: 125.902  Volume: 168.625
  Hydrophobic surface: 281.51  Hydrophilic surface: 112.517
 
 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.