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PUBCHEM-ZINC05929362

 MMsINC code: MMs03448355
Type: Ionized
Formula: C13H13Cl2N2O4S-
SMILES:   Clc1cc(Cl)cc2n(C3OC(CO)C(O)C3[O-])c(SC)nc12
InChI:   InChI=1/C13H13Cl2N2O4S/c1-22-13-16-9-6(15)2-5(14)3-7(9)17(13)12-11(20)10(19)8(4-18)21-12/h2-3,8,10-12,18-19H,4H2,1H3/q-1/t8-,10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=57.5561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.229 g/mol  logS: -4.42642  SlogP: 2.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829191  Sterimol/B1: 2.26314  Sterimol/B2: 3.46665  Sterimol/B3: 3.78032
  Sterimol/B4: 9.50876  Sterimol/L: 13.5324 
 
 Surface and Volume Properties
  Accessible surface: 530.607  Positive charged surface: 236.216  Negative charged surface: 294.391  Volume: 286.75
  Hydrophobic surface: 385.489  Hydrophilic surface: 145.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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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MMs03448354
PUBCHEM-ZINC05929362