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COMGENEX-ZINC06777000

 MMsINC code: MMs01209276
Type: Neutral
Formula: C19H28FN3O2S
SMILES:   S1C(C)C(=O)N(CCN(C(C)C)C(=O)NCCC)C1c1ccccc1F
InChI:   InChI=1/C19H28FN3O2S/c1-5-10-21-19(25)22(13(2)3)11-12-23-17(24)14(4)26-18(23)15-8-6-7-9-16(15)20/h6-9,13-14,18H,5,10-12H2,1-4H3,(H,21,25)/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.15986  SlogP: 3.7137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188574  Sterimol/B1: 3.03307  Sterimol/B2: 5.31383  Sterimol/B3: 5.71108
  Sterimol/B4: 7.16845  Sterimol/L: 14.9542 
 
 Surface and Volume Properties
  Accessible surface: 620.468  Positive charged surface: 392.481  Negative charged surface: 227.988  Volume: 370.375
  Hydrophobic surface: 452.902  Hydrophilic surface: 167.566
 
 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.