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PUBCHEM-ZINC04594161

 MMsINC code: MMs03139334
Type: Neutral
Formula: C22H32N2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)NC(CC)C
InChI:   InChI=1/C22H32N2O2S/c1-4-16(3)23-20(25)19-14-27-22(18-8-6-5-7-9-18)24(19)21(26)17-12-10-15(2)11-13-17/h10-13,16,18-19,22H,4-9,14H2,1-3H3,(H,23,25)/t16-,19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.576 g/mol  logS: -6.12352  SlogP: 4.37372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968407  Sterimol/B1: 2.83506  Sterimol/B2: 5.12889  Sterimol/B3: 5.19178
  Sterimol/B4: 6.97774  Sterimol/L: 15.9454 
 
 Surface and Volume Properties
  Accessible surface: 648.329  Positive charged surface: 436.459  Negative charged surface: 211.87  Volume: 389.25
  Hydrophobic surface: 538.417  Hydrophilic surface: 109.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.