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CHEMDIV-ZINC02921818

 MMsINC code: MMs00891448
Type: Neutral
Formula: C25H25N3O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1cc(OC)ccc1OC)Cc1ccccc1
InChI:   InChI=1/C25H25N3O2S/c1-29-17-12-13-20(30-2)19(15-17)26-24-23-18-10-6-7-11-21(18)31-25(23)28-22(27-24)14-16-8-4-3-5-9-16/h3-5,8-9,12-13,15H,6-7,10-11,14H2,1-2H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.56 g/mol  logS: -7.30857  SlogP: 5.92161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130722  Sterimol/B1: 2.05792  Sterimol/B2: 3.92816  Sterimol/B3: 6.15695
  Sterimol/B4: 10.4051  Sterimol/L: 15.474 
 
 Surface and Volume Properties
  Accessible surface: 709.257  Positive charged surface: 496.486  Negative charged surface: 207.107  Volume: 414
  Hydrophobic surface: 668.228  Hydrophilic surface: 41.029
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.