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COMGENEX-ZINC04526792

 MMsINC code: MMs01144982
Type: Neutral
Formula: C18H26N2O2S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1ccccc1)C(=O)NCCCC
InChI:   InChI=1/C18H26N2O2S/c1-4-5-11-19-16(21)15-12-23-18(14-9-7-6-8-10-14)20(15)17(22)13(2)3/h6-10,13,15,18H,4-5,11-12H2,1-3H3,(H,19,21)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -4.07414  SlogP: 3.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201498  Sterimol/B1: 3.86778  Sterimol/B2: 4.70895  Sterimol/B3: 5.57458
  Sterimol/B4: 6.91025  Sterimol/L: 15.1558 
 
 Surface and Volume Properties
  Accessible surface: 598.324  Positive charged surface: 409.786  Negative charged surface: 188.538  Volume: 335.375
  Hydrophobic surface: 470.602  Hydrophilic surface: 127.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.