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PUBCHEM-ZINC02868799

 MMsINC code: MMs02947762
Type: Neutral
Formula: C21H29ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCCC=2CCCCC=2)ccc1OC
InChI:   InChI=1/C21H29ClN2O4S/c1-28-20-10-9-18(14-19(20)22)29(26,27)24-13-5-8-17(15-24)21(25)23-12-11-16-6-3-2-4-7-16/h6,9-10,14,17H,2-5,7-8,11-13,15H2,1H3,(H,23,25)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.992 g/mol  logS: -4.53189  SlogP: 3.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595493  Sterimol/B1: 2.35684  Sterimol/B2: 3.91175  Sterimol/B3: 5.12403
  Sterimol/B4: 10.2217  Sterimol/L: 19.2399 
 
 Surface and Volume Properties
  Accessible surface: 720.758  Positive charged surface: 478.172  Negative charged surface: 242.585  Volume: 403.875
  Hydrophobic surface: 606.265  Hydrophilic surface: 114.493
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.