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NCID-ZINC05552873

 MMsINC code: MMs02474711
Type: Neutral
Formula: C28H28N2O2S2
SMILES:   S(C(Sc1ccccc1)(CCC1NCCc2c1[nH]c1c2cccc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C28H28N2O2S2/c1-32-27(31)28(33-20-10-4-2-5-11-20,34-21-12-6-3-7-13-21)18-16-25-26-23(17-19-29-25)22-14-8-9-15-24(22)30-26/h2-15,25,29-30H,16-19H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.676 g/mol  logS: -8.25122  SlogP: 6.68427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094952  Sterimol/B1: 1.99861  Sterimol/B2: 2.97447  Sterimol/B3: 5.41076
  Sterimol/B4: 11.393  Sterimol/L: 18.5614 
 
 Surface and Volume Properties
  Accessible surface: 749.765  Positive charged surface: 464.071  Negative charged surface: 280.472  Volume: 466.5
  Hydrophobic surface: 670.049  Hydrophilic surface: 79.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs02474712
NCID-ZINC05552873