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ENAMINE-ZINC03431575

 MMsINC code: MMs01437979
Type: Neutral
Formula: C24H23N3O7S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)NC(=O)NCc1occc
1)=O
InChI:   InChI=1/C24H23N3O7S/c1-16-12-17-6-2-3-10-21(17)27(16)35(31,32)20-9-4-7-18(13-20)23(29)34-15-22(28)26-24(30)25-14-19-8-5-11-33-19/h2-11,13,16H,12,14-15H2,1H3,(H2,25,26,28,30)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=80.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.528 g/mol  logS: -5.93568  SlogP: 2.86867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040875  Sterimol/B1: 2.48308  Sterimol/B2: 3.51079  Sterimol/B3: 5.70174
  Sterimol/B4: 8.26989  Sterimol/L: 24.1598 
 
 Surface and Volume Properties
  Accessible surface: 789.943  Positive charged surface: 437.399  Negative charged surface: 352.544  Volume: 434.125
  Hydrophobic surface: 562.837  Hydrophilic surface: 227.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.