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PUBCHEM-ZINC02750040

 MMsINC code: MMs02916451
Type: Ionized
Formula: C17H16Cl2N3O4S2-
SMILES:   Clc1cc(Cl)c(S(=O)([O-])=[NH])cc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NC
InChI:   InChI=1/C17H17Cl2N3O4S2/c1-21-16(24)14-8-4-2-3-5-12(8)27-17(14)22-15(23)9-6-13(28(20,25)26)11(19)7-10(9)18/h6-7H,2-5H2,1H3,(H4,20,21,22,23,24,25,26)/p-1

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Potential Energy
Epot(MMFF94)=40.8864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.37 g/mol  logS: -6.2744  SlogP: 3.51714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552941  Sterimol/B1: 2.22257  Sterimol/B2: 3.37804  Sterimol/B3: 4.64806
  Sterimol/B4: 9.55488  Sterimol/L: 17.2784 
 
 Surface and Volume Properties
  Accessible surface: 661.158  Positive charged surface: 320.252  Negative charged surface: 340.906  Volume: 364.5
  Hydrophobic surface: 489.094  Hydrophilic surface: 172.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs02916450
PUBCHEM-ZINC02750040