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PUBCHEM-ZINC00964268

 MMsINC code: MMs02745610
Type: Neutral
Formula: C22H32N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C1CCCCC1)C(=O)NC(CC)C
InChI:   InChI=1/C22H32N2O2S/c1-4-16(3)23-20(25)19-14-27-22(17-11-6-5-7-12-17)24(19)21(26)18-13-9-8-10-15(18)2/h8-10,13,16-17,19,22H,4-7,11-12,14H2,1-3H3,(H,23,25)/t16-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.047 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: 0.157051  Sterimol/B1: 3.61221  Sterimol/B2: 3.6992  Sterimol/B3: 4.82495
  Sterimol/B4: 6.83354  Sterimol/L: 14.9248 
 
 Surface and Volume Properties
  Accessible surface: 622.154  Positive charged surface: 424.725  Negative charged surface: 197.429  Volume: 392
  Hydrophobic surface: 515.308  Hydrophilic surface: 106.846
 
 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.