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ENAMINE-ZINC03323318

 MMsINC code: MMs01371465
Type: Neutral
Formula: C14H10ClN3O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)Nc1cc2n[nH]cc2cc1)C(O)=O
InChI:   InChI=1/C14H10ClN3O4S/c15-11-4-2-8(14(19)20)5-13(11)23(21,22)18-10-3-1-9-7-16-17-12(9)6-10/h1-7,18H,(H,16,17)(H,19,20)

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Potential Energy
Epot(MMFF94)=63.2348 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: 0.110456  Sterimol/B1: 3.00835  Sterimol/B2: 4.57658  Sterimol/B3: 5.19781
  Sterimol/B4: 5.74911  Sterimol/L: 13.5957 
 
 Surface and Volume Properties
  Accessible surface: 512.912  Positive charged surface: 225.181  Negative charged surface: 282.018  Volume: 274.375
  Hydrophobic surface: 240.584  Hydrophilic surface: 272.328
 
 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


MMs01371466
ENAMINE-ZINC03323318