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COMGENEX-ZINC04379438

 MMsINC code: MMs01135071
Type: Neutral
Formula: C21H28N2O3S2
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)C)CCCC)c1ccccc1C
InChI:   InChI=1/C21H28N2O3S2/c1-4-5-12-22(28(3,25)26)15-20(24)23-13-10-19-18(11-14-27-19)21(23)17-9-7-6-8-16(17)2/h6-9,11,14,21H,4-5,10,12-13,15H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.598 g/mol  logS: -4.58562  SlogP: 3.68779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109164  Sterimol/B1: 3.62853  Sterimol/B2: 4.17406  Sterimol/B3: 4.64032
  Sterimol/B4: 7.22922  Sterimol/L: 16.2264 
 
 Surface and Volume Properties
  Accessible surface: 658.931  Positive charged surface: 389.496  Negative charged surface: 269.435  Volume: 396.125
  Hydrophobic surface: 571.487  Hydrophilic surface: 87.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.