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ENAMINE-ZINC03348557

 MMsINC code: MMs01387984
Type: Neutral
Formula: C18H23N3O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)CN1C(=O)CCC1=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H23N3O6S/c1-2-27-18(24)14-3-5-15(6-4-14)28(25,26)20-11-9-19(10-12-20)13-21-16(22)7-8-17(21)23/h3-6H,2,7-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.463 g/mol  logS: -2.12618  SlogP: 0.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806666  Sterimol/B1: 2.83339  Sterimol/B2: 3.51422  Sterimol/B3: 5.63006
  Sterimol/B4: 6.87493  Sterimol/L: 19.6555 
 
 Surface and Volume Properties
  Accessible surface: 661.369  Positive charged surface: 428.103  Negative charged surface: 233.266  Volume: 360.875
  Hydrophobic surface: 464.499  Hydrophilic surface: 196.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.