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ASINEX-ZINC01332153

 MMsINC code: MMs00237779
Type: Neutral
Formula: C22H22FN5S
SMILES:   s1cccc1-c1nn2c(N=C(C)C(C)=C2N2CCN(CC2)c2ccccc2F)c1
InChI:   InChI=1/C22H22FN5S/c1-15-16(2)24-21-14-18(20-8-5-13-29-20)25-28(21)22(15)27-11-9-26(10-12-27)19-7-4-3-6-17(19)23/h3-8,13-14H,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.517 g/mol  logS: -5.3635  SlogP: 4.8674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633933  Sterimol/B1: 2.0046  Sterimol/B2: 3.26013  Sterimol/B3: 3.55404
  Sterimol/B4: 12.3368  Sterimol/L: 16.2534 
 
 Surface and Volume Properties
  Accessible surface: 652.267  Positive charged surface: 367.645  Negative charged surface: 284.622  Volume: 384
  Hydrophobic surface: 602.642  Hydrophilic surface: 49.625
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.