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ENAMINE-ZINC03521174

 MMsINC code: MMs01489059
Type: Neutral
Formula: C21H23N3O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OC(C(=O)NC(=O)NCC)C)=O
InChI:   InChI=1/C21H23N3O6S/c1-3-22-21(27)23-19(25)14(2)30-20(26)16-8-6-9-17(13-16)31(28,29)24-12-11-15-7-4-5-10-18(15)24/h4-10,13-14H,3,11-12H2,1-2H3,(H2,22,23,25,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=67.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.496 g/mol  logS: -4.74342  SlogP: 1.82897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346393  Sterimol/B1: 3.89346  Sterimol/B2: 4.3561  Sterimol/B3: 4.83746
  Sterimol/B4: 5.16358  Sterimol/L: 23.0193 
 
 Surface and Volume Properties
  Accessible surface: 724.697  Positive charged surface: 433.778  Negative charged surface: 290.92  Volume: 396.375
  Hydrophobic surface: 498.427  Hydrophilic surface: 226.27
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.