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IFLAB-ZINC04941735

 MMsINC code: MMs02068891
Type: Neutral
Formula: C19H21FN4O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)N2CCC(CC2)C)C1
InChI:   InChI=1/C19H21FN4O2S/c1-12-6-8-23(9-7-12)19(26)18(25)21-17-15-10-27-11-16(15)22-24(17)14-4-2-13(20)3-5-14/h2-5,12H,6-11H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -4.92383  SlogP: 3.488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114875  Sterimol/B1: 2.84617  Sterimol/B2: 4.71878  Sterimol/B3: 6.13408
  Sterimol/B4: 6.47116  Sterimol/L: 15.4912 
 
 Surface and Volume Properties
  Accessible surface: 617.879  Positive charged surface: 371.967  Negative charged surface: 245.912  Volume: 348.25
  Hydrophobic surface: 462.434  Hydrophilic surface: 155.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.