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PUBCHEM-ZINC06623368

 MMsINC code: MMs03826908
Type: Ionized
Formula: C14H9ClN3O4S-
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc3[nH]ncc3cc2)cc1C(=O)[O-]
InChI:   InChI=1/C14H10ClN3O4S/c15-12-4-3-10(6-11(12)14(19)20)23(21,22)18-9-2-1-8-7-16-17-13(8)5-9/h1-7,18H,(H,16,17)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=35.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.762 g/mol  logS: -4.29358  SlogP: 1.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337438  Sterimol/B1: 2.73318  Sterimol/B2: 3.94628  Sterimol/B3: 5.47537
  Sterimol/B4: 6.56172  Sterimol/L: 11.5263 
 
 Surface and Volume Properties
  Accessible surface: 501.845  Positive charged surface: 216.354  Negative charged surface: 282.432  Volume: 277.625
  Hydrophobic surface: 282.759  Hydrophilic surface: 219.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03826907
PUBCHEM-ZINC06623368