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PUBCHEM-ZINC02643842

 MMsINC code: MMs02908197
Type: Neutral
Formula: C26H23ClN4O4S
SMILES:   Clc1ccc(NS(=O)(=O)c2ccc(cc2)C(=O)NNC(=O)c2cc(n(c2C)-c2ccccc2
)C)cc1
InChI:   InChI=1/C26H23ClN4O4S/c1-17-16-24(18(2)31(17)22-6-4-3-5-7-22)26(33)29-28-25(32)19-8-14-23(15-9-19)36(34,35)30-21-12-10-20(27)11-13-21/h3-16,30H,1-2H3,(H,28,32)(H,29,33)

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Potential Energy
Epot(MMFF94)=123.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.013 g/mol  logS: -6.7674  SlogP: 4.62314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446228  Sterimol/B1: 2.93512  Sterimol/B2: 3.23744  Sterimol/B3: 5.37561
  Sterimol/B4: 7.76601  Sterimol/L: 23.3076 
 
 Surface and Volume Properties
  Accessible surface: 811.756  Positive charged surface: 393.442  Negative charged surface: 418.314  Volume: 463
  Hydrophobic surface: 628.815  Hydrophilic surface: 182.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.