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NIH-ZINC06545965

MMsINC code: MMs02540042

Type: Neutral
Formula: C22H25FN4O3S
SMILES:   s1cccc1C1NC(=O)NC(CN2CCN(CC2)c2ccc(F)cc2)=C1C(OCC)=O
InChI:   InChI=1/C22H25FN4O3S/c1-2-30-21(28)19-17(24-22(29)25-20(19)18-4-3-13-31-18)14-26-9-11-27(12-10-26)16-7-5-15(23)6-8-16/h3-8,13,20H,2,9-12,14H2,1H3,(H2,24,25,29)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=112.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.531 g/mol  logS: -4.70754  SlogP: 2.976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971935  Sterimol/B1: 2.48209  Sterimol/B2: 3.86996  Sterimol/B3: 4.90451
  Sterimol/B4: 9.85912  Sterimol/L: 19.5862 
 
 Surface and Volume Properties
  Accessible surface: 691.854  Positive charged surface: 433.194  Negative charged surface: 258.66  Volume: 403.5
  Hydrophobic surface: 544.119  Hydrophilic surface: 147.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02540043
NIH-ZINC06545965