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KEYORGANICS-ZINC04024990

 MMsINC code: MMs02117166
Type: Tautomer
Formula: C21H19ClN2O3S
SMILES:   Clc1ccc(cc1)C1C(C(OCC)=O)C(N=C(Sc2ncccc2)C1C=O)=C
InChI:   InChI=1/C21H19ClN2O3S/c1-3-27-21(26)18-13(2)24-20(28-17-6-4-5-11-23-17)16(12-25)19(18)14-7-9-15(22)10-8-14/h4-12,16,18-19H,2-3H2,1H3/t16-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.913 g/mol  logS: -5.37121  SlogP: 4.5311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188121  Sterimol/B1: 2.59656  Sterimol/B2: 4.61838  Sterimol/B3: 4.7836
  Sterimol/B4: 10.1426  Sterimol/L: 15.3122 
 
 Surface and Volume Properties
  Accessible surface: 634.922  Positive charged surface: 325.407  Negative charged surface: 309.515  Volume: 368.5
  Hydrophobic surface: 480.215  Hydrophilic surface: 154.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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MMs02117165
KEYORGANICS-ZINC04024990