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ENAMINE-ZINC03434729

 MMsINC code: MMs01439906
Type: Neutral
Formula: C9H14N2O2S
SMILES:   s1cc(nc1NCCC(C)C)C(O)=O
InChI:   InChI=1/C9H14N2O2S/c1-6(2)3-4-10-9-11-7(5-14-9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=16.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -2.33445  SlogP: 2.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343282  Sterimol/B1: 2.4604  Sterimol/B2: 2.76779  Sterimol/B3: 3.54998
  Sterimol/B4: 4.56209  Sterimol/L: 14.8612 
 
 Surface and Volume Properties
  Accessible surface: 436.537  Positive charged surface: 268.354  Negative charged surface: 168.183  Volume: 201
  Hydrophobic surface: 245.672  Hydrophilic surface: 190.865
 
 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


MMs01439907
ENAMINE-ZINC03434729