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COMGENEX-ZINC04406862

 MMsINC code: MMs01136592
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1c2c(ccc1)cccc2)CCCCCC
InChI:   InChI=1/C22H25N3O2S/c1-2-3-4-7-14-25(16-20(26)24-22-23-13-15-28-22)21(27)19-12-8-10-17-9-5-6-11-18(17)19/h5-6,8-13,15H,2-4,7,14,16H2,1H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=93.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.84534  SlogP: 4.9575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137902  Sterimol/B1: 2.21432  Sterimol/B2: 4.18135  Sterimol/B3: 5.54562
  Sterimol/B4: 10.7119  Sterimol/L: 17.2524 
 
 Surface and Volume Properties
  Accessible surface: 690.13  Positive charged surface: 439.307  Negative charged surface: 244.923  Volume: 384.375
  Hydrophobic surface: 574.093  Hydrophilic surface: 116.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.