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MAYBRIDGE-ZINC04334501

 MMsINC code: MMs02167706
Type: Neutral
Formula: C20H17N3O5S
SMILES:   s1c(NC(=O)c2nccnc2C(O)=O)c(cc1CC)C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H17N3O5S/c1-3-13-10-14(17(24)11-4-6-12(28-2)7-5-11)19(29-13)23-18(25)15-16(20(26)27)22-9-8-21-15/h4-10H,3H2,1-2H3,(H,23,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=156.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.438 g/mol  logS: -3.71719  SlogP: 3.29057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782137  Sterimol/B1: 2.41706  Sterimol/B2: 3.71597  Sterimol/B3: 4.87814
  Sterimol/B4: 9.97851  Sterimol/L: 18.4568 
 
 Surface and Volume Properties
  Accessible surface: 660.858  Positive charged surface: 434.932  Negative charged surface: 225.926  Volume: 359.375
  Hydrophobic surface: 447.598  Hydrophilic surface: 213.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02167707
MAYBRIDGE-ZINC04334501