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ENAMINE-ZINC03227947

 MMsINC code: MMs01317356
Type: Neutral
Formula: C28H32N4O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N\N=C\c1cc(n(c1C)-c1ccc(cc
1)C(OCC)=O)C
InChI:   InChI=1/C28H32N4O5S/c1-4-37-28(34)22-11-13-25(14-12-22)32-20(2)17-24(21(32)3)19-29-30-27(33)23-9-8-10-26(18-23)38(35,36)31-15-6-5-7-16-31/h8-14,17-19H,4-7,15-16H2,1-3H3,(H,30,33)/b29-19+

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Potential Energy
Epot(MMFF94)=132.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.653 g/mol  logS: -5.70267  SlogP: 4.20934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228252  Sterimol/B1: 2.18721  Sterimol/B2: 3.08712  Sterimol/B3: 4.79414
  Sterimol/B4: 11.5283  Sterimol/L: 23.653 
 
 Surface and Volume Properties
  Accessible surface: 878.055  Positive charged surface: 560.575  Negative charged surface: 317.481  Volume: 503.125
  Hydrophobic surface: 689.646  Hydrophilic surface: 188.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.