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CHEMDIV-ZINC04687355

 MMsINC code: MMs00942225
Type: Neutral
Formula: C18H33N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCC(C)C1C)N1CCCC1
InChI:   InChI=1/C18H33N3O3S/c1-14-6-5-7-17(15(14)2)19-18(22)16-8-12-21(13-9-16)25(23,24)20-10-3-4-11-20/h14-17H,3-13H2,1-2H3,(H,19,22)/t14-,15-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.21346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.546 g/mol  logS: -2.46939  SlogP: 1.9799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539962  Sterimol/B1: 2.49938  Sterimol/B2: 2.75955  Sterimol/B3: 5.333
  Sterimol/B4: 5.51976  Sterimol/L: 18.9806 
 
 Surface and Volume Properties
  Accessible surface: 628.504  Positive charged surface: 471.728  Negative charged surface: 156.776  Volume: 362.375
  Hydrophobic surface: 506.692  Hydrophilic surface: 121.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.