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PUBCHEM-ZINC03781665

 MMsINC code: MMs03075920
Type: Ionized
Formula: C22H31N2O4S+
SMILES:   S(=O)(Cc1occc1)CC(=O)NCCCOc1cc(ccc1)C[NH+]1CCCCC1
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)/p+1/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.566 g/mol  logS: -4.19093  SlogP: 2.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324489  Sterimol/B1: 2.52463  Sterimol/B2: 3.85649  Sterimol/B3: 4.18109
  Sterimol/B4: 7.80182  Sterimol/L: 24.4206 
 
 Surface and Volume Properties
  Accessible surface: 766.002  Positive charged surface: 539.154  Negative charged surface: 226.848  Volume: 413.5
  Hydrophobic surface: 658.44  Hydrophilic surface: 107.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03075919
PUBCHEM-ZINC03781665