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IBS-ZINC02064102

 MMsINC code: MMs01781408
Type: Neutral
Formula: C27H21FN2O4S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\c1oc(cc1)
-c1ccc(F)cc1
InChI:   InChI=1/C27H21FN2O4S/c1-3-33-26(32)23-16(2)29-27-30(24(23)18-7-5-4-6-8-18)25(31)22(35-27)15-20-13-14-21(34-20)17-9-11-19(28)12-10-17/h4-15,24H,3H2,1-2H3/b22-15-/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.539 g/mol  logS: -8.76161  SlogP: 6.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477559  Sterimol/B1: 2.50241  Sterimol/B2: 5.4162  Sterimol/B3: 6.0818
  Sterimol/B4: 6.30011  Sterimol/L: 21.0745 
 
 Surface and Volume Properties
  Accessible surface: 740.903  Positive charged surface: 407.656  Negative charged surface: 333.247  Volume: 441.25
  Hydrophobic surface: 623.964  Hydrophilic surface: 116.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.