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IFLAB-ZINC04941716

 MMsINC code: MMs02068876
Type: Neutral
Formula: C21H23FN4O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCC=2CCCCC=2)C1
InChI:   InChI=1/C21H23FN4O2S/c22-15-6-8-16(9-7-15)26-19(17-12-29-13-18(17)25-26)24-21(28)20(27)23-11-10-14-4-2-1-3-5-14/h4,6-9H,1-3,5,10-13H2,(H,23,27)(H,24,28)

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Potential Energy
Epot(MMFF94)=125.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -5.7278  SlogP: 4.2362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346307  Sterimol/B1: 2.81856  Sterimol/B2: 4.2963  Sterimol/B3: 5.00093
  Sterimol/B4: 8.67949  Sterimol/L: 18.3478 
 
 Surface and Volume Properties
  Accessible surface: 693.605  Positive charged surface: 423.674  Negative charged surface: 269.931  Volume: 379.875
  Hydrophobic surface: 528.905  Hydrophilic surface: 164.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.