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PUBCHEM-ZINC00978713

 MMsINC code: MMs02748014
Type: Neutral
Formula: C25H29N3O2S
SMILES:   S(=O)(=O)(N\N=C\1/CCCc2c/1[nH]c1c2cc(cc1)C1CCCCC1)c1ccc(cc1)
C
InChI:   InChI=1/C25H29N3O2S/c1-17-10-13-20(14-11-17)31(29,30)28-27-24-9-5-8-21-22-16-19(18-6-3-2-4-7-18)12-15-23(22)26-25(21)24/h10-16,18,26,28H,2-9H2,1H3/b27-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.592 g/mol  logS: -7.94372  SlogP: 5.54289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468575  Sterimol/B1: 2.13364  Sterimol/B2: 2.57667  Sterimol/B3: 5.4688
  Sterimol/B4: 10.3658  Sterimol/L: 19.4203 
 
 Surface and Volume Properties
  Accessible surface: 729.397  Positive charged surface: 462.844  Negative charged surface: 261.337  Volume: 418.375
  Hydrophobic surface: 621.153  Hydrophilic surface: 108.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.