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IBS-ZINC02275330

 MMsINC code: MMs01821630
Type: Ionized
Formula: C20H18FN2O4S-
SMILES:   S(CC(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1F)C(=O)[O-])C
InChI:   InChI=1/C20H19FN2O4S/c1-28-12-17(20(26)27)23-19(25)16(11-14-9-5-6-10-15(14)21)22-18(24)13-7-3-2-4-8-13/h2-11,17H,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b16-11-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.438 g/mol  logS: -5.586  SlogP: 1.1943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956667  Sterimol/B1: 2.54996  Sterimol/B2: 5.41665  Sterimol/B3: 6.13935
  Sterimol/B4: 6.44089  Sterimol/L: 16.9512 
 
 Surface and Volume Properties
  Accessible surface: 668.09  Positive charged surface: 331.43  Negative charged surface: 336.661  Volume: 365.75
  Hydrophobic surface: 505.015  Hydrophilic surface: 163.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01821629
IBS-ZINC02275330