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PUBCHEM-ZINC04407664

 MMsINC code: MMs03119664
Type: Neutral
Formula: C21H29N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)CCCOCC
InChI:   InChI=1/C21H29N3O3S/c1-3-5-7-17-8-10-18(11-9-17)20(26)24(13-6-14-27-4-2)16-19(25)23-21-22-12-15-28-21/h8-12,15H,3-7,13-14,16H2,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=88.9841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -5.58402  SlogP: 3.99317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785796  Sterimol/B1: 2.12301  Sterimol/B2: 2.70219  Sterimol/B3: 6.37444
  Sterimol/B4: 11.5149  Sterimol/L: 19.8394 
 
 Surface and Volume Properties
  Accessible surface: 744.766  Positive charged surface: 511.324  Negative charged surface: 233.442  Volume: 399.25
  Hydrophobic surface: 600.817  Hydrophilic surface: 143.949
 
 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.