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PUBCHEM-ZINC06144146

 MMsINC code: MMs03561972
Type: Neutral
Formula: C24H19Cl3N4O3S
SMILES:   Clc1ccccc1N(S(=O)(=O)c1cc(ccc1Cl)C(=O)NCc1nc2n(C=C(Cl)C=C2)c
1)CC=C
InChI:   InChI=1/C24H19Cl3N4O3S/c1-2-11-31(21-6-4-3-5-19(21)26)35(33,34)22-12-16(7-9-20(22)27)24(32)28-13-18-15-30-14-17(25)8-10-23(30)29-18/h2-10,12,14-15H,1,11,13H2,(H,28,32)

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Potential Energy
Epot(MMFF94)=101.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.866 g/mol  logS: -7.21573  SlogP: 5.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439162  Sterimol/B1: 2.15686  Sterimol/B2: 3.33486  Sterimol/B3: 5.05
  Sterimol/B4: 8.94409  Sterimol/L: 21.9334 
 
 Surface and Volume Properties
  Accessible surface: 775.203  Positive charged surface: 348.885  Negative charged surface: 426.318  Volume: 459.125
  Hydrophobic surface: 605.429  Hydrophilic surface: 169.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.