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ENAMINE-ZINC02663425

 MMsINC code: MMs01283741
Type: Neutral
Formula: C28H25N3O2S
SMILES:   S(=O)(=O)(Nc1n(nc(c1)-c1ccc(cc1)CCC)-c1ccccc1)c1cc2c(cc1)ccc
c2
InChI:   InChI=1/C28H25N3O2S/c1-2-8-21-13-15-23(16-14-21)27-20-28(31(29-27)25-11-4-3-5-12-25)30-34(32,33)26-18-17-22-9-6-7-10-24(22)19-26/h3-7,9-20,30H,2,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.593 g/mol  logS: -9.28931  SlogP: 6.44577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103807  Sterimol/B1: 3.85073  Sterimol/B2: 4.45045  Sterimol/B3: 5.53107
  Sterimol/B4: 8.76679  Sterimol/L: 17.8459 
 
 Surface and Volume Properties
  Accessible surface: 754.385  Positive charged surface: 389.33  Negative charged surface: 356.215  Volume: 447.125
  Hydrophobic surface: 645.017  Hydrophilic surface: 109.368
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.