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PUBCHEM-ZINC02596175

 MMsINC code: MMs02905315
Type: Neutral
Formula: C26H17Cl3N2O4S
SMILES:   Clc1ccccc1C1N2C(S\C(=C\c3oc(cc3)-c3cc(Cl)ccc3Cl)\C2=O)=NC(C)
=C1C(OC)=O
InChI:   InChI=1/C26H17Cl3N2O4S/c1-13-22(25(33)34-2)23(16-5-3-4-6-18(16)28)31-24(32)21(36-26(31)30-13)12-15-8-10-20(35-15)17-11-14(27)7-9-19(17)29/h3-12,23H,1-2H3/b21-12-/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.857 g/mol  logS: -10.3423  SlogP: 7.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644565  Sterimol/B1: 2.02403  Sterimol/B2: 4.08354  Sterimol/B3: 5.08073
  Sterimol/B4: 9.33193  Sterimol/L: 19.328 
 
 Surface and Volume Properties
  Accessible surface: 769.402  Positive charged surface: 378.855  Negative charged surface: 390.547  Volume: 459.375
  Hydrophobic surface: 680.702  Hydrophilic surface: 88.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.