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ENAMINE-ZINC03278729

 MMsINC code: MMs01346776
Type: Neutral
Formula: C25H21Cl2N3O3S2
SMILES:   Clc1ccccc1N(S(=O)(=O)c1cc(ccc1Cl)C(=O)Nc1sc2c(CCCC2)c1C#N)CC
=C
InChI:   InChI=1/C25H21Cl2N3O3S2/c1-2-13-30(21-9-5-4-8-19(21)26)35(32,33)23-14-16(11-12-20(23)27)24(31)29-25-18(15-28)17-7-3-6-10-22(17)34-25/h2,4-5,8-9,11-12,14H,1,3,6-7,10,13H2,(H,29,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.499 g/mol  logS: -8.46185  SlogP: 6.43892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026376  Sterimol/B1: 2.38252  Sterimol/B2: 2.88094  Sterimol/B3: 4.6959
  Sterimol/B4: 9.82157  Sterimol/L: 21.3281 
 
 Surface and Volume Properties
  Accessible surface: 754.078  Positive charged surface: 391.486  Negative charged surface: 362.592  Volume: 463
  Hydrophobic surface: 571.857  Hydrophilic surface: 182.221
 
 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.