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IBS-ZINC02433640

 MMsINC code: MMs01862709
Type: Neutral
Formula: C25H21FN4O2S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccc(F)cc2)c1N)cccc3)c1cc(C)c(cc1)
C
InChI:   InChI=1/C25H21FN4O2S/c1-15-7-12-19(13-16(15)2)33(31,32)23-22-25(29-21-6-4-3-5-20(21)28-22)30(24(23)27)14-17-8-10-18(26)11-9-17/h3-13H,14,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.533 g/mol  logS: -7.55382  SlogP: 5.07014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763925  Sterimol/B1: 2.5923  Sterimol/B2: 4.04264  Sterimol/B3: 5.92878
  Sterimol/B4: 9.25062  Sterimol/L: 17.639 
 
 Surface and Volume Properties
  Accessible surface: 707.607  Positive charged surface: 373.255  Negative charged surface: 334.351  Volume: 414.125
  Hydrophobic surface: 588.556  Hydrophilic surface: 119.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.