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PUBCHEM-ZINC01615514

 MMsINC code: MMs02816340
Type: Neutral
Formula: C27H28N4OS2
SMILES:   S(Cc1cc(cc(CSCCc2[nH]c3c(n2)cccc3)c1O)C)CCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C27H28N4OS2/c1-18-14-19(16-33-12-10-25-28-21-6-2-3-7-22(21)29-25)27(32)20(15-18)17-34-13-11-26-30-23-8-4-5-9-24(23)31-26/h2-9,14-15,32H,10-13,16-17H2,1H3,(H,28,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.68 g/mol  logS: -7.58951  SlogP: 6.93776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243501  Sterimol/B1: 2.18508  Sterimol/B2: 3.00515  Sterimol/B3: 4.15856
  Sterimol/B4: 12.1956  Sterimol/L: 26.2195 
 
 Surface and Volume Properties
  Accessible surface: 863.41  Positive charged surface: 555.917  Negative charged surface: 307.493  Volume: 471.125
  Hydrophobic surface: 692.354  Hydrophilic surface: 171.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.