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ENAMINE-ZINC03341843

 MMsINC code: MMs01383578
Type: Neutral
Formula: C28H24N2O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1cccc
c1
InChI:   InChI=1/C28H24N2O3S/c1-20-18-23-10-5-6-13-27(23)30(20)34(32,33)26-12-7-11-24(19-26)28(31)29-25-16-14-22(15-17-25)21-8-3-2-4-9-21/h2-17,19-20H,18H2,1H3,(H,29,31)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=137.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.577 g/mol  logS: -8.02975  SlogP: 5.74577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491876  Sterimol/B1: 2.81894  Sterimol/B2: 3.77471  Sterimol/B3: 4.84745
  Sterimol/B4: 7.6566  Sterimol/L: 22.6417 
 
 Surface and Volume Properties
  Accessible surface: 736.291  Positive charged surface: 372.101  Negative charged surface: 353.354  Volume: 440
  Hydrophobic surface: 636.1  Hydrophilic surface: 100.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.