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CHEMDIV-ZINC05145765

 MMsINC code: MMs00991943
Type: Neutral
Formula: C23H21FN4OS
SMILES:   s1c2c(ncnc2N2CCC(CC2)C(=O)Nc2ccc(cc2)C)c2c1cccc2F
InChI:   InChI=1/C23H21FN4OS/c1-14-5-7-16(8-6-14)27-23(29)15-9-11-28(12-10-15)22-21-20(25-13-26-22)19-17(24)3-2-4-18(19)30-21/h2-8,13,15H,9-12H2,1H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=120.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.512 g/mol  logS: -6.91651  SlogP: 5.14712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319259  Sterimol/B1: 3.11605  Sterimol/B2: 4.1735  Sterimol/B3: 4.61251
  Sterimol/B4: 6.74971  Sterimol/L: 21.3906 
 
 Surface and Volume Properties
  Accessible surface: 676.19  Positive charged surface: 426.06  Negative charged surface: 244.776  Volume: 384.875
  Hydrophobic surface: 573.312  Hydrophilic surface: 102.878
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.