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PUBCHEM-ZINC04588109

 MMsINC code: MMs03138098
Type: Neutral
Formula: C23H25N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)-c1ccccc1)CCCOCC
InChI:   InChI=1/C23H25N3O3S/c1-2-29-15-6-14-26(17-21(27)25-23-24-13-16-30-23)22(28)20-11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-13,16H,2,6,14-15,17H2,1H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=116.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.99082  SlogP: 4.3176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354414  Sterimol/B1: 2.53811  Sterimol/B2: 3.75422  Sterimol/B3: 4.68368
  Sterimol/B4: 10.4114  Sterimol/L: 20.8902 
 
 Surface and Volume Properties
  Accessible surface: 736.249  Positive charged surface: 447.391  Negative charged surface: 277.755  Volume: 406.25
  Hydrophobic surface: 617.282  Hydrophilic surface: 118.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.