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NCID-ZINC05835444

 MMsINC code: MMs02504530
Type: Neutral
Formula: C28H28N2O4S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NCc1cc(ccc1)C#N)CCc1c2c(OC)c(OC)c(OC)
c1
InChI:   InChI=1/C28H28N2O4S/c1-32-24-13-19-8-10-22(30-16-18-7-5-6-17(12-18)15-29)21-14-23(31)25(35-4)11-9-20(21)26(19)28(34-3)27(24)33-2/h5-7,9,11-14,22,30H,8,10,16H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.608 g/mol  logS: -6.85525  SlogP: 5.09445  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221646  Sterimol/B1: 3.39625  Sterimol/B2: 3.75968  Sterimol/B3: 6.39223
  Sterimol/B4: 12.697  Sterimol/L: 16.4609 
 
 Surface and Volume Properties
  Accessible surface: 754.084  Positive charged surface: 493.805  Negative charged surface: 260.279  Volume: 466.375
  Hydrophobic surface: 567.938  Hydrophilic surface: 186.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02504531
NCID-ZINC05835444