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ANALYTICONDISCOVERY-ZINC04235959

 MMsINC code: MMs00031704
Type: Neutral
Formula: C22H21FN4O3S
SMILES:   S1CC(NC1)C(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1F
InChI:   InChI=1/C22H21FN4O3S/c23-16-4-2-1-3-14(16)13-5-6-17-15(9-13)21(29)27-8-7-26(10-19(27)20(28)25-17)22(30)18-11-31-12-24-18/h1-6,9,18-19,24H,7-8,10-12H2,(H,25,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.499 g/mol  logS: -5.32589  SlogP: 1.7603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486883  Sterimol/B1: 2.51981  Sterimol/B2: 3.36768  Sterimol/B3: 4.528
  Sterimol/B4: 8.36096  Sterimol/L: 19.9602 
 
 Surface and Volume Properties
  Accessible surface: 665.429  Positive charged surface: 393.017  Negative charged surface: 267.338  Volume: 382.625
  Hydrophobic surface: 460.306  Hydrophilic surface: 205.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.