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APOLLO-ZINC00096147

 MMsINC code: MMs00042676
Type: Neutral
Formula: C9H13NO4S2
SMILES:   s1cc(S(=O)(=O)C(C)C)c(N)c1C(OC)=O
InChI:   InChI=1/C9H13NO4S2/c1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3/h4-5H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=37.1743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.338 g/mol  logS: -2.08927  SlogP: 1.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989867  Sterimol/B1: 2.4385  Sterimol/B2: 3.81917  Sterimol/B3: 4.18006
  Sterimol/B4: 5.39816  Sterimol/L: 13.8276 
 
 Surface and Volume Properties
  Accessible surface: 431.862  Positive charged surface: 247.085  Negative charged surface: 184.777  Volume: 219.875
  Hydrophobic surface: 272.431  Hydrophilic surface: 159.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.