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COMGENEX-ZINC06835348

 MMsINC code: MMs01214188
Type: Neutral
Formula: C19H27F2N3O2S
SMILES:   S1C(CC)C(=O)N(CCN(C(=O)NC(C)(C)C)C)C1c1ccc(F)cc1F
InChI:   InChI=1/C19H27F2N3O2S/c1-6-15-16(25)24(10-9-23(5)18(26)22-19(2,3)4)17(27-15)13-8-7-12(20)11-14(13)21/h7-8,11,15,17H,6,9-10H2,1-5H3,(H,22,26)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.506 g/mol  logS: -4.45484  SlogP: 3.8528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105373  Sterimol/B1: 2.10503  Sterimol/B2: 4.23002  Sterimol/B3: 4.24906
  Sterimol/B4: 10.2057  Sterimol/L: 16.2044 
 
 Surface and Volume Properties
  Accessible surface: 654.417  Positive charged surface: 413.435  Negative charged surface: 240.982  Volume: 373.625
  Hydrophobic surface: 511.337  Hydrophilic surface: 143.08
 
 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.