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COMGENEX-ZINC04762399

 MMsINC code: MMs01158651
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CC)CCCC)c1ccccc1
InChI:   InChI=1/C22H28N2O2S/c1-3-5-13-23(20(25)4-2)16-21(26)24-14-11-19-18(12-15-27-19)22(24)17-9-7-6-8-10-17/h6-10,12,15,22H,3-5,11,13-14,16H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -4.50337  SlogP: 4.35637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933432  Sterimol/B1: 3.54602  Sterimol/B2: 3.88744  Sterimol/B3: 4.16119
  Sterimol/B4: 8.28925  Sterimol/L: 15.7076 
 
 Surface and Volume Properties
  Accessible surface: 679.238  Positive charged surface: 422.771  Negative charged surface: 256.467  Volume: 385.875
  Hydrophobic surface: 587.201  Hydrophilic surface: 92.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.