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PUBCHEM-ZINC06623368

 MMsINC code: MMs03826907
Type: Neutral
Formula: C14H10ClN3O4S
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)

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Potential Energy
Epot(MMFF94)=59.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.77 g/mol  logS: -4.03313  SlogP: 2.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258054  Sterimol/B1: 2.85954  Sterimol/B2: 4.51463  Sterimol/B3: 5.70552
  Sterimol/B4: 6.08618  Sterimol/L: 12.6649 
 
 Surface and Volume Properties
  Accessible surface: 515.063  Positive charged surface: 258.942  Negative charged surface: 251.403  Volume: 278.125
  Hydrophobic surface: 290.232  Hydrophilic surface: 224.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03826908
PUBCHEM-ZINC06623368