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IBS-ZINC02219386

 MMsINC code: MMs01806691
Type: Neutral
Formula: C25H26ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)CC(O)Cn2c3c(c4c2cccc4)cccc3)cc1
InChI:   InChI=1/C25H26ClN3O3S/c26-19-9-11-21(12-10-19)33(31,32)28-15-13-27(14-16-28)17-20(30)18-29-24-7-3-1-5-22(24)23-6-2-4-8-25(23)29/h1-12,20,30H,13-18H2/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=107.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.02 g/mol  logS: -5.70185  SlogP: 4.0817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110782  Sterimol/B1: 3.28688  Sterimol/B2: 3.67454  Sterimol/B3: 6.5276
  Sterimol/B4: 8.25759  Sterimol/L: 19.3417 
 
 Surface and Volume Properties
  Accessible surface: 752.104  Positive charged surface: 399.757  Negative charged surface: 341.49  Volume: 441.375
  Hydrophobic surface: 668.544  Hydrophilic surface: 83.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01806692
IBS-ZINC02219386