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PUBCHEM-ZINC02082068

 MMsINC code: MMs02870792
Type: Neutral
Formula: C29H22ClN3O3S
SMILES:   Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc(cc2
)C)cc1
InChI:   InChI=1/C29H22ClN3O3S/c1-19-10-16-22(17-11-19)37(35,36)33-21-14-12-20(13-15-21)31-29(34)25-18-28(24-7-2-4-8-26(24)30)32-27-9-5-3-6-23(25)27/h2-18,33H,1H3,(H,31,34)

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Potential Energy
Epot(MMFF94)=132.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.032 g/mol  logS: -9.20864  SlogP: 6.91672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088815  Sterimol/B1: 2.27426  Sterimol/B2: 5.24245  Sterimol/B3: 6.99058
  Sterimol/B4: 7.77395  Sterimol/L: 19.7245 
 
 Surface and Volume Properties
  Accessible surface: 803.491  Positive charged surface: 400.6  Negative charged surface: 394.208  Volume: 472.5
  Hydrophobic surface: 683.013  Hydrophilic surface: 120.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.