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IBS-ZINC02442886

 MMsINC code: MMs01866135
Type: Neutral
Formula: C9H14N2O2S
SMILES:   s1cc(nc1CN(C)C)C(OCC)=O
InChI:   InChI=1/C9H14N2O2S/c1-4-13-9(12)7-6-14-8(10-7)5-11(2)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -0.81964  SlogP: 1.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547699  Sterimol/B1: 2.39237  Sterimol/B2: 3.17811  Sterimol/B3: 3.28022
  Sterimol/B4: 6.72067  Sterimol/L: 13.3526 
 
 Surface and Volume Properties
  Accessible surface: 445.306  Positive charged surface: 321.874  Negative charged surface: 123.432  Volume: 202.375
  Hydrophobic surface: 357.485  Hydrophilic surface: 87.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01866136
IBS-ZINC02442886