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PUBCHEM-ZINC03186882

 MMsINC code: MMs03006165
Type: Neutral
Formula: C13H17Cl2N2O4S+
SMILES:   Clc1cc2n(CC)c([n+](c2cc1Cl)CC(O)CS(O)(=O)=O)C
InChI:   InChI=1/C13H16Cl2N2O4S/c1-3-16-8(2)17(6-9(18)7-22(19,20)21)13-5-11(15)10(14)4-12(13)16/h4-5,9,18H,3,6-7H2,1-2H3/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=35.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.261 g/mol  logS: -3.1743  SlogP: 1.77972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075166  Sterimol/B1: 2.8126  Sterimol/B2: 2.91711  Sterimol/B3: 3.78376
  Sterimol/B4: 8.94028  Sterimol/L: 14.6856 
 
 Surface and Volume Properties
  Accessible surface: 556.872  Positive charged surface: 268.087  Negative charged surface: 288.784  Volume: 299.375
  Hydrophobic surface: 359.15  Hydrophilic surface: 197.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs03006166
PUBCHEM-ZINC03186882