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PUBCHEM-ZINC02855426

 MMsINC code: MMs02940714
Type: Neutral
Formula: C25H19FN6O2S2
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1-c1ccccc1)CNC(=O)c1ccccc1F)cccc2
InChI:   InChI=1/C25H19FN6O2S2/c26-18-11-5-4-10-17(18)23(34)27-14-21-30-31-25(32(21)16-8-2-1-3-9-16)35-15-22(33)29-24-28-19-12-6-7-13-20(19)36-24/h1-13H,14-15H2,(H,27,34)(H,28,29,33)

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Potential Energy
Epot(MMFF94)=110.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.597 g/mol  logS: -8.6485  SlogP: 4.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511176  Sterimol/B1: 2.59733  Sterimol/B2: 2.89656  Sterimol/B3: 5.77004
  Sterimol/B4: 8.8871  Sterimol/L: 24.3842 
 
 Surface and Volume Properties
  Accessible surface: 796.171  Positive charged surface: 407.52  Negative charged surface: 388.651  Volume: 451.375
  Hydrophobic surface: 608.395  Hydrophilic surface: 187.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.