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CHEMDIV-ZINC04730762

 MMsINC code: MMs00945170
Type: Neutral
Formula: C20H33N3O4S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)NCCCN1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C20H33N3O4S/c1-4-17(3)19(22-28(25,26)18-8-6-16(2)7-9-18)20(24)21-10-5-11-23-12-14-27-15-13-23/h6-9,17,19,22H,4-5,10-15H2,1-3H3,(H,21,24)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.567 g/mol  logS: -3.50646  SlogP: 1.52652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999456  Sterimol/B1: 2.25514  Sterimol/B2: 2.27861  Sterimol/B3: 5.76841
  Sterimol/B4: 11.5975  Sterimol/L: 17.1361 
 
 Surface and Volume Properties
  Accessible surface: 715.222  Positive charged surface: 508.644  Negative charged surface: 206.578  Volume: 399.25
  Hydrophobic surface: 569.59  Hydrophilic surface: 145.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00945171
CHEMDIV-ZINC04730762