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ENAMINE-ZINC03279822

 MMsINC code: MMs01347310
Type: Neutral
Formula: C28H28N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CN1C(=O)C2(NC1=O)CCc1c(C2)cccc1)c1c
c2c(cc1)cccc2
InChI:   InChI=1/C28H28N4O5S/c33-25(19-32-26(34)28(29-27(32)35)12-11-21-6-2-4-8-23(21)18-28)30-13-15-31(16-14-30)38(36,37)24-10-9-20-5-1-3-7-22(20)17-24/h1-10,17H,11-16,18-19H2,(H,29,35)/t28-/m1/s1

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Potential Energy
Epot(MMFF94)=99.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.621 g/mol  logS: -6.0507  SlogP: 2.15214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548039  Sterimol/B1: 2.87  Sterimol/B2: 3.49048  Sterimol/B3: 5.09024
  Sterimol/B4: 7.1639  Sterimol/L: 22.8463 
 
 Surface and Volume Properties
  Accessible surface: 797.181  Positive charged surface: 470.43  Negative charged surface: 315.679  Volume: 478.5
  Hydrophobic surface: 635.642  Hydrophilic surface: 161.539
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.