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ASINEX-ZINC04848404

 MMsINC code: MMs00378788
Type: Neutral
Formula: C20H25FN4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCC(C)C)c1ccccc1F
InChI:   InChI=1/C20H25FN4O3S/c1-14(2)9-10-22-18(27)13-25(16-6-4-3-5-15(16)21)19(28)8-7-17(26)24-20-23-11-12-29-20/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,22,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=88.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.73959  SlogP: 3.1964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523258  Sterimol/B1: 2.40599  Sterimol/B2: 3.35402  Sterimol/B3: 4.86335
  Sterimol/B4: 9.36767  Sterimol/L: 21.4933 
 
 Surface and Volume Properties
  Accessible surface: 729.436  Positive charged surface: 476.003  Negative charged surface: 253.433  Volume: 388.625
  Hydrophobic surface: 549.437  Hydrophilic surface: 179.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.