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PUBCHEM-ZINC05973902

 MMsINC code: MMs03469451
Type: Neutral
Formula: C12H12Cl2N2O4S
SMILES:   Clc1cc2nc(SC3OC(CO)C(O)C3O)[nH]c2cc1Cl
InChI:   InChI=1/C12H12Cl2N2O4S/c13-4-1-6-7(2-5(4)14)16-12(15-6)21-11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2,(H,15,16)/t8-,9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=74.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.21 g/mol  logS: -4.46089  SlogP: 1.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767238  Sterimol/B1: 2.55099  Sterimol/B2: 3.47382  Sterimol/B3: 4.45574
  Sterimol/B4: 5.98471  Sterimol/L: 16.0294 
 
 Surface and Volume Properties
  Accessible surface: 550.07  Positive charged surface: 288.04  Negative charged surface: 262.029  Volume: 272.5
  Hydrophobic surface: 320.689  Hydrophilic surface: 229.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.