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CHEMSTAR-ZINC04065314

 MMsINC code: MMs01093784
Type: Neutral
Formula: C26H20FN5O2S2
SMILES:   s1c2c(nc1SCC(=O)N\N=C\c1c3c(n(c1)CC(=O)Nc1ccc(F)cc1)cccc3)cc
cc2
InChI:   InChI=1/C26H20FN5O2S2/c27-18-9-11-19(12-10-18)29-24(33)15-32-14-17(20-5-1-3-7-22(20)32)13-28-31-25(34)16-35-26-30-21-6-2-4-8-23(21)36-26/h1-14H,15-16H2,(H,29,33)(H,31,34)/b28-13+

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Potential Energy
Epot(MMFF94)=127.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.609 g/mol  logS: -8.34816  SlogP: 5.5376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313645  Sterimol/B1: 2.38924  Sterimol/B2: 3.08928  Sterimol/B3: 5.4654
  Sterimol/B4: 8.7379  Sterimol/L: 26.649 
 
 Surface and Volume Properties
  Accessible surface: 825.002  Positive charged surface: 430.003  Negative charged surface: 389.156  Volume: 457.75
  Hydrophobic surface: 631.975  Hydrophilic surface: 193.027
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.