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PUBCHEM-ZINC00746062

 MMsINC code: MMs02736477
Type: Neutral
Formula: C22H32N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C(C)(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H32N2O2S/c1-15-10-8-9-13-17(15)20(26)24-18(14-27-21(24)22(2,3)4)19(25)23-16-11-6-5-7-12-16/h8-10,13,16,18,21H,5-7,11-12,14H2,1-4H3,(H,23,25)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.576 g/mol  logS: -5.49662  SlogP: 4.37372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24129  Sterimol/B1: 2.3398  Sterimol/B2: 5.6513  Sterimol/B3: 7.15716
  Sterimol/B4: 7.5576  Sterimol/L: 13.5066 
 
 Surface and Volume Properties
  Accessible surface: 619.599  Positive charged surface: 429.517  Negative charged surface: 190.081  Volume: 388.5
  Hydrophobic surface: 530.408  Hydrophilic surface: 89.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.