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ASINEX-ZINC00879166

 MMsINC code: MMs00205071
Type: Neutral
Formula: C22H18FN3O4S
SMILES:   S(=O)(=O)(NCc1oc(cc1)\C=C(\C(=O)Nc1ccc(F)cc1)/C#N)c1ccc(cc1)
C
InChI:   InChI=1/C22H18FN3O4S/c1-15-2-10-21(11-3-15)31(28,29)25-14-20-9-8-19(30-20)12-16(13-24)22(27)26-18-6-4-17(23)5-7-18/h2-12,25H,14H2,1H3,(H,26,27)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.467 g/mol  logS: -6.52692  SlogP: 4.0177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268651  Sterimol/B1: 2.90715  Sterimol/B2: 4.66914  Sterimol/B3: 5.10336
  Sterimol/B4: 5.24171  Sterimol/L: 23.4411 
 
 Surface and Volume Properties
  Accessible surface: 720.123  Positive charged surface: 361.64  Negative charged surface: 358.484  Volume: 388.625
  Hydrophobic surface: 541.201  Hydrophilic surface: 178.922
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.