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PUBCHEM-ZINC00987035

 MMsINC code: MMs02750105
Type: Neutral
Formula: C22H30N2O3S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(NC(=O)CC(C)c2ccccc2)cc1
InChI:   InChI=1/C22H30N2O3S/c1-4-15-24(16-5-2)28(26,27)21-13-11-20(12-14-21)23-22(25)17-18(3)19-9-7-6-8-10-19/h6-14,18H,4-5,15-17H2,1-3H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -4.785  SlogP: 4.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719169  Sterimol/B1: 2.1415  Sterimol/B2: 2.18032  Sterimol/B3: 6.05411
  Sterimol/B4: 8.52049  Sterimol/L: 20.0941 
 
 Surface and Volume Properties
  Accessible surface: 706.718  Positive charged surface: 445.286  Negative charged surface: 261.432  Volume: 403.5
  Hydrophobic surface: 557.015  Hydrophilic surface: 149.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.