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ENAMINE-ZINC03170998

 MMsINC code: MMs01294206
Type: Ionized
Formula: C20H32N3O4S+
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)N(C)C1CC[NH+](CC1)C
InChI:   InChI=1/C20H31N3O4S/c1-15-13-23(14-16(2)27-15)28(25,26)19-7-5-17(6-8-19)20(24)22(4)18-9-11-21(3)12-10-18/h5-8,15-16,18H,9-14H2,1-4H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.559 g/mol  logS: -2.71036  SlogP: 0.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783136  Sterimol/B1: 2.48658  Sterimol/B2: 2.52599  Sterimol/B3: 6.39506
  Sterimol/B4: 6.64032  Sterimol/L: 19.6332 
 
 Surface and Volume Properties
  Accessible surface: 690.856  Positive charged surface: 514.179  Negative charged surface: 176.676  Volume: 397.5
  Hydrophobic surface: 510.335  Hydrophilic surface: 180.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01294205
ENAMINE-ZINC03170998