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COMGENEX-ZINC04734596

 MMsINC code: MMs01156304
Type: Neutral
Formula: C21H22FN3O3S
SMILES:   s1c2n(Cc3ccc(F)cc3)c(cc2cc1)C(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C21H22FN3O3S/c1-2-28-21(27)24-10-8-23(9-11-24)19(26)18-13-16-7-12-29-20(16)25(18)14-15-3-5-17(22)6-4-15/h3-7,12-13H,2,8-11,14H2,1H3

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Potential Energy
Epot(MMFF94)=83.3382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -4.86243  SlogP: 4.0709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436133  Sterimol/B1: 3.49077  Sterimol/B2: 3.70607  Sterimol/B3: 5.76307
  Sterimol/B4: 6.2372  Sterimol/L: 19.0262 
 
 Surface and Volume Properties
  Accessible surface: 667.688  Positive charged surface: 415.159  Negative charged surface: 246.583  Volume: 377.625
  Hydrophobic surface: 584.918  Hydrophilic surface: 82.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.