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CHEMBRIDGE-ZINC02858503

 MMsINC code: MMs00727938
Type: Neutral
Formula: C21H21FN4OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1CC=C)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H21FN4OS/c1-3-13-26-19(15(2)23-20(27)17-7-5-4-6-8-17)24-25-21(26)28-14-16-9-11-18(22)12-10-16/h3-12,15H,1,13-14H2,2H3,(H,23,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=56.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.1327  SlogP: 5.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863921  Sterimol/B1: 2.22325  Sterimol/B2: 2.93923  Sterimol/B3: 7.18424
  Sterimol/B4: 7.67303  Sterimol/L: 20.6377 
 
 Surface and Volume Properties
  Accessible surface: 688.815  Positive charged surface: 366.508  Negative charged surface: 322.307  Volume: 377.125
  Hydrophobic surface: 522.717  Hydrophilic surface: 166.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.