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PUBCHEM-ZINC03781665

 MMsINC code: MMs03075919
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S(=O)(Cc1occc1)CC(=O)NCCCOc1cc(ccc1)CN1CCCCC1
InChI:   InChI=1/C22H30N2O4S/c25-22(18-29(26)17-21-9-5-13-28-21)23-10-6-14-27-20-8-4-7-19(15-20)16-24-11-2-1-3-12-24/h4-5,7-9,13,15H,1-3,6,10-12,14,16-18H2,(H,23,25)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -4.21532  SlogP: 3.6323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019939  Sterimol/B1: 2.3085  Sterimol/B2: 2.53806  Sterimol/B3: 4.46133
  Sterimol/B4: 7.60753  Sterimol/L: 25.7057 
 
 Surface and Volume Properties
  Accessible surface: 773.489  Positive charged surface: 536.231  Negative charged surface: 237.258  Volume: 408.25
  Hydrophobic surface: 667.809  Hydrophilic surface: 105.68
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03075920
PUBCHEM-ZINC03781665