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CHEMDIV-ZINC04939550

 MMsINC code: MMs00972009
Type: Neutral
Formula: C25H23NO3S
SMILES:   s1c-2c(cc1C(=O)NCC1(CCCC1)c1ccccc1)C(Oc1c-2cc(cc1)C)=O
InChI:   InChI=1/C25H23NO3S/c1-16-9-10-20-18(13-16)22-19(24(28)29-20)14-21(30-22)23(27)26-15-25(11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.529 g/mol  logS: -8.24839  SlogP: 5.49792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111839  Sterimol/B1: 2.71335  Sterimol/B2: 3.53809  Sterimol/B3: 6.56122
  Sterimol/B4: 8.83504  Sterimol/L: 17.3426 
 
 Surface and Volume Properties
  Accessible surface: 678.365  Positive charged surface: 373.865  Negative charged surface: 304.5  Volume: 394.875
  Hydrophobic surface: 582.066  Hydrophilic surface: 96.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.