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PUBCHEM-ZINC05962793

 MMsINC code: MMs03463069
Type: Ionized
Formula: C9H13N2O2S-
SMILES:   s1cc(nc1C(N)CC(C)C)C(=O)[O-]
InChI:   InChI=1/C9H14N2O2S/c1-5(2)3-6(10)8-11-7(4-14-8)9(12)13/h4-6H,3,10H2,1-2H3,(H,12,13)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=41.7712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.281 g/mol  logS: -1.69344  SlogP: 0.648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136928  Sterimol/B1: 2.18566  Sterimol/B2: 4.07183  Sterimol/B3: 4.16566
  Sterimol/B4: 4.90573  Sterimol/L: 13.3064 
 
 Surface and Volume Properties
  Accessible surface: 414.34  Positive charged surface: 216.268  Negative charged surface: 198.072  Volume: 200.75
  Hydrophobic surface: 226.797  Hydrophilic surface: 187.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03463068
PUBCHEM-ZINC05962793