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ENAMINE-ZINC02653019

 MMsINC code: MMs01276714
Type: Neutral
Formula: C13H12ClN3O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(OCC(=O)Nc1noc(c1)C)=O
InChI:   InChI=1/C13H12ClN3O6S/c1-7-4-11(17-23-7)16-12(18)6-22-13(19)8-2-3-9(14)10(5-8)24(15,20)21/h2-5H,6H2,1H3,(H2,15,20,21)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=38.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.773 g/mol  logS: -3.99494  SlogP: 1.07932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134168  Sterimol/B1: 2.92316  Sterimol/B2: 3.01945  Sterimol/B3: 3.3069
  Sterimol/B4: 5.81289  Sterimol/L: 18.9858 
 
 Surface and Volume Properties
  Accessible surface: 583.193  Positive charged surface: 274.626  Negative charged surface: 308.567  Volume: 290
  Hydrophobic surface: 333.119  Hydrophilic surface: 250.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01276715
ENAMINE-ZINC02653019