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ENAMINE-ZINC02628579

 MMsINC code: MMs01260641
Type: Neutral
Formula: C7H8N2O2S
SMILES:   s1cc(nc1NCC=C)C(O)=O
InChI:   InChI=1/C7H8N2O2S/c1-2-3-8-7-9-5(4-12-7)6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.219 g/mol  logS: -1.27126  SlogP: 1.4392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267301  Sterimol/B1: 2.23515  Sterimol/B2: 3.19982  Sterimol/B3: 3.27762
  Sterimol/B4: 4.30793  Sterimol/L: 13.326 
 
 Surface and Volume Properties
  Accessible surface: 379.314  Positive charged surface: 202.841  Negative charged surface: 176.473  Volume: 162.25
  Hydrophobic surface: 170.28  Hydrophilic surface: 209.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01260642
ENAMINE-ZINC02628579