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COMGENEX-ZINC04591664

 MMsINC code: MMs01150956
Type: Neutral
Formula: C22H29N3O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CCCOC)C(=O)N(C)C)c1ccccc1
InChI:   InChI=1/C22H29N3O3S/c1-23(2)22(27)24(12-7-14-28-3)16-20(26)25-13-10-19-18(11-15-29-19)21(25)17-8-5-4-6-9-17/h4-6,8-9,11,15,21H,7,10,12-14,16H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -3.32968  SlogP: 3.33777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19019  Sterimol/B1: 2.38886  Sterimol/B2: 4.31376  Sterimol/B3: 7.38849
  Sterimol/B4: 7.9786  Sterimol/L: 18.5704 
 
 Surface and Volume Properties
  Accessible surface: 665.877  Positive charged surface: 484.771  Negative charged surface: 181.106  Volume: 404.75
  Hydrophobic surface: 623.399  Hydrophilic surface: 42.478
 
 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.