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ENAMINE-ZINC03888210

 MMsINC code: MMs01529273
Type: Ionized
Formula: C8H11N2O2S-
SMILES:   s1cc(nc1NCC(C)C)C(=O)[O-]
InChI:   InChI=1/C8H12N2O2S/c1-5(2)3-9-8-10-6(4-13-8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=23.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: -1.76623  SlogP: 0.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048209  Sterimol/B1: 2.48061  Sterimol/B2: 3.07143  Sterimol/B3: 3.52813
  Sterimol/B4: 4.56418  Sterimol/L: 13.7209 
 
 Surface and Volume Properties
  Accessible surface: 401.588  Positive charged surface: 212.112  Negative charged surface: 189.476  Volume: 183.75
  Hydrophobic surface: 226.662  Hydrophilic surface: 174.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01529272
ENAMINE-ZINC03888210