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NCID-ZINC06017862

 MMsINC code: MMs02517254
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1cccc1CN1C2C3C4(C(Oc5c4c(C2)ccc5OC)C(OC)C=C3)CC1
InChI:   InChI=1/C23H25NO3S/c1-25-18-7-5-14-12-17-16-6-8-19(26-2)22-23(16,20(14)21(18)27-22)9-10-24(17)13-15-4-3-11-28-15/h3-8,11,16-17,19,22H,9-10,12-13H2,1-2H3/t16-,17-,19-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -3.97935  SlogP: 4.05347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214582  Sterimol/B1: 3.09762  Sterimol/B2: 3.59625  Sterimol/B3: 5.70244
  Sterimol/B4: 8.15821  Sterimol/L: 16.7047 
 
 Surface and Volume Properties
  Accessible surface: 614.598  Positive charged surface: 437.978  Negative charged surface: 176.62  Volume: 369.25
  Hydrophobic surface: 564.714  Hydrophilic surface: 49.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02517255
NCID-ZINC06017862