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ENAMINE-ZINC03232001

 MMsINC code: MMs01319679
Type: Neutral
Formula: C25H24N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NCc1ccc(cc1)C(OC)=
O
InChI:   InChI=1/C25H24N2O5S/c1-17-14-20-6-3-4-9-23(20)27(17)33(30,31)22-8-5-7-21(15-22)24(28)26-16-18-10-12-19(13-11-18)25(29)32-2/h3-13,15,17H,14,16H2,1-2H3,(H,26,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=99.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -5.92914  SlogP: 3.80947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062646  Sterimol/B1: 2.06286  Sterimol/B2: 3.6294  Sterimol/B3: 5.21529
  Sterimol/B4: 7.97117  Sterimol/L: 21.2406 
 
 Surface and Volume Properties
  Accessible surface: 750.895  Positive charged surface: 444.555  Negative charged surface: 306.34  Volume: 424.875
  Hydrophobic surface: 600.983  Hydrophilic surface: 149.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.