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PUBCHEM-ZINC03215193

 MMsINC code: MMs03008200
Type: Neutral
Formula: C27H20Cl3N3O3S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2)cc1C(=O)Nc1cc2c3c(n(c2cc1
)CC)cccc3
InChI:   InChI=1/C27H20Cl3N3O3S/c1-2-33-24-9-4-3-8-19(24)20-13-17(10-11-25(20)33)31-27(34)21-14-26(23(30)15-22(21)29)37(35,36)32-18-7-5-6-16(28)12-18/h3-15,32H,2H2,1H3,(H,31,34)

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Potential Energy
Epot(MMFF94)=95.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.9 g/mol  logS: -9.57738  SlogP: 8.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129676  Sterimol/B1: 2.38002  Sterimol/B2: 4.76903  Sterimol/B3: 5.72508
  Sterimol/B4: 8.61788  Sterimol/L: 17.7698 
 
 Surface and Volume Properties
  Accessible surface: 796.201  Positive charged surface: 338.946  Negative charged surface: 445.558  Volume: 480.5
  Hydrophobic surface: 676.743  Hydrophilic surface: 119.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.