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NCID-ZINC05822834

 MMsINC code: MMs02502725
Type: Neutral
Formula: C23H29NO4S2
SMILES:   S1CCCSC1(C1N(CCc2c1cc(OC)c(OC)c2)C)c1cc(O)c(OC)cc1
InChI:   InChI=1/C23H29NO4S2/c1-24-9-8-15-12-20(27-3)21(28-4)14-17(15)22(24)23(29-10-5-11-30-23)16-6-7-19(26-2)18(25)13-16/h6-7,12-14,22,25H,5,8-11H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=352.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.62 g/mol  logS: -5.38762  SlogP: 5.07707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166157  Sterimol/B1: 2.42673  Sterimol/B2: 3.44579  Sterimol/B3: 5.8923
  Sterimol/B4: 9.51141  Sterimol/L: 17.4974 
 
 Surface and Volume Properties
  Accessible surface: 632.861  Positive charged surface: 504.49  Negative charged surface: 128.371  Volume: 405.125
  Hydrophobic surface: 531.994  Hydrophilic surface: 100.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.