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COMGENEX-ZINC04735158

 MMsINC code: MMs01156502
Type: Neutral
Formula: C20H28N2O3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)NOCC
InChI:   InChI=1/C20H28N2O3S/c1-3-25-21-18(23)17-13-26-20(16-7-5-4-6-8-16)22(17)19(24)15-11-9-14(2)10-12-15/h9-12,16-17,20H,3-8,13H2,1-2H3,(H,21,23)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.521 g/mol  logS: -5.8491  SlogP: 3.52672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177297  Sterimol/B1: 2.17783  Sterimol/B2: 2.37251  Sterimol/B3: 6.77487
  Sterimol/B4: 11.4037  Sterimol/L: 14.6338 
 
 Surface and Volume Properties
  Accessible surface: 639.935  Positive charged surface: 438.565  Negative charged surface: 201.369  Volume: 363.25
  Hydrophobic surface: 534.865  Hydrophilic surface: 105.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.