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ENAMINE-ZINC03314946

 MMsINC code: MMs01366313
Type: Neutral
Formula: C27H30ClN3O4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)NNC(=C)c2ccc(cc2)C(C)(C
)C)ccc1
InChI:   InChI=1/C27H30ClN3O4S/c1-19(20-9-11-21(12-10-20)27(2,3)4)29-30-26(32)18-31(23-8-6-7-22(28)17-23)36(33,34)25-15-13-24(35-5)14-16-25/h6-17,29H,1,18H2,2-5H3,(H,30,32)

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Potential Energy
Epot(MMFF94)=161.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.073 g/mol  logS: -8.12609  SlogP: 5.1331  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11844  Sterimol/B1: 4.57707  Sterimol/B2: 4.86386  Sterimol/B3: 6.02109
  Sterimol/B4: 8.74987  Sterimol/L: 18.033 
 
 Surface and Volume Properties
  Accessible surface: 818.341  Positive charged surface: 447.419  Negative charged surface: 370.922  Volume: 488.625
  Hydrophobic surface: 633.068  Hydrophilic surface: 185.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.