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OTAVA-ZINC01769499

 MMsINC code: MMs02561476
Type: Neutral
Formula: C28H20Cl2N2O5S
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C(/C(=O)Nc1scc(-c2ccc(OC)cc2)c1C(
OCC)=O)\C#N
InChI:   InChI=1/C28H20Cl2N2O5S/c1-3-36-28(34)25-22(16-4-7-19(35-2)8-5-16)15-38-27(25)32-26(33)17(14-31)12-20-9-11-24(37-20)21-10-6-18(29)13-23(21)30/h4-13,15H,3H2,1-2H3,(H,32,33)/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.449 g/mol  logS: -11.0137  SlogP: 7.71288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328733  Sterimol/B1: 2.06338  Sterimol/B2: 2.81797  Sterimol/B3: 6.01521
  Sterimol/B4: 9.0648  Sterimol/L: 23.2587 
 
 Surface and Volume Properties
  Accessible surface: 857.559  Positive charged surface: 428.245  Negative charged surface: 429.314  Volume: 492
  Hydrophobic surface: 718.907  Hydrophilic surface: 138.652
 
 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.