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OTAVA-ZINC01933742

 MMsINC code: MMs02569436
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CCCC)C)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C22H28N2O2S/c1-4-5-13-24(3)22(26)19-17-12-11-15(2)14-18(17)27-21(19)23-20(25)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3,(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -6.00825  SlogP: 4.99724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534688  Sterimol/B1: 2.56151  Sterimol/B2: 3.21467  Sterimol/B3: 4.2073
  Sterimol/B4: 12.0846  Sterimol/L: 16.6943 
 
 Surface and Volume Properties
  Accessible surface: 678.04  Positive charged surface: 452.839  Negative charged surface: 225.202  Volume: 382
  Hydrophobic surface: 581.193  Hydrophilic surface: 96.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.