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PUBCHEM-ZINC06145799

 MMsINC code: MMs03563006
Type: Neutral
Formula: C13H17N3O5S2
SMILES:   S1CCN=C1NC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)CO
InChI:   InChI=1/C13H17N3O5S2/c1-21-9-2-4-10(5-3-9)23(19,20)16-11(8-17)12(18)15-13-14-6-7-22-13/h2-5,11,16-17H,6-8H2,1H3,(H,14,15,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=50.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.427 g/mol  logS: -2.92203  SlogP: -0.4466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137599  Sterimol/B1: 2.43522  Sterimol/B2: 2.62678  Sterimol/B3: 5.18134
  Sterimol/B4: 8.43861  Sterimol/L: 14.5004 
 
 Surface and Volume Properties
  Accessible surface: 581.261  Positive charged surface: 385.683  Negative charged surface: 195.578  Volume: 298
  Hydrophobic surface: 357.303  Hydrophilic surface: 223.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.