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IFLAB-ZINC04554287

 MMsINC code: MMs02059078
Type: Neutral
Formula: C19H28FN3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NCCC)c1cc(C)c(F)cc1
InChI:   InChI=1/C19H28FN3O4S/c1-3-10-21-18(24)19(25)22-11-9-15-6-4-5-12-23(15)28(26,27)16-7-8-17(20)14(2)13-16/h7-8,13,15H,3-6,9-12H2,1-2H3,(H,21,24)(H,22,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.514 g/mol  logS: -3.58393  SlogP: 1.70982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609694  Sterimol/B1: 3.8731  Sterimol/B2: 4.61759  Sterimol/B3: 5.29201
  Sterimol/B4: 6.07628  Sterimol/L: 18.2921 
 
 Surface and Volume Properties
  Accessible surface: 659.72  Positive charged surface: 425.068  Negative charged surface: 234.652  Volume: 376.875
  Hydrophobic surface: 495.562  Hydrophilic surface: 164.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.