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PUBCHEM-ZINC01077572

 MMsINC code: MMs02765260
Type: Neutral
Formula: C22H32N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCC=1CCCCC=1)c1cc(ccc1OC)C
InChI:   InChI=1/C22H32N2O4S/c1-17-8-9-20(28-2)21(16-17)29(26,27)24-14-11-19(12-15-24)22(25)23-13-10-18-6-4-3-5-7-18/h6,8-9,16,19H,3-5,7,10-15H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.574 g/mol  logS: -4.27152  SlogP: 3.41102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105719  Sterimol/B1: 2.23001  Sterimol/B2: 3.02561  Sterimol/B3: 6.39429
  Sterimol/B4: 9.07801  Sterimol/L: 17.6776 
 
 Surface and Volume Properties
  Accessible surface: 702.691  Positive charged surface: 505.603  Negative charged surface: 197.088  Volume: 406
  Hydrophobic surface: 596.201  Hydrophilic surface: 106.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.