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COMGENEX-ZINC06801242

 MMsINC code: MMs01210576
Type: Neutral
Formula: C18H25F2N3O2S
SMILES:   S1C(C)C(=O)N(CCN(C(=O)NC(C)(C)C)C)C1c1ccc(F)cc1F
InChI:   InChI=1/C18H25F2N3O2S/c1-11-15(24)23(9-8-22(5)17(25)21-18(2,3)4)16(26-11)13-7-6-12(19)10-14(13)20/h6-7,10-11,16H,8-9H2,1-5H3,(H,21,25)/t11-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.479 g/mol  logS: -4.25307  SlogP: 3.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123014  Sterimol/B1: 2.53041  Sterimol/B2: 3.23198  Sterimol/B3: 4.90493
  Sterimol/B4: 8.43028  Sterimol/L: 16.2246 
 
 Surface and Volume Properties
  Accessible surface: 628.727  Positive charged surface: 395.146  Negative charged surface: 233.581  Volume: 358.625
  Hydrophobic surface: 479.52  Hydrophilic surface: 149.207
 
 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.