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MAYBRIDGE-ZINC04334501

 MMsINC code: MMs02167707
Type: Ionized
Formula: C20H16N3O5S-
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)/p-1

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Potential Energy
Epot(MMFF94)=120.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -3.97764  SlogP: 1.95587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530301  Sterimol/B1: 2.49461  Sterimol/B2: 3.54902  Sterimol/B3: 3.95842
  Sterimol/B4: 10.3209  Sterimol/L: 18.3537 
 
 Surface and Volume Properties
  Accessible surface: 665.763  Positive charged surface: 414.199  Negative charged surface: 251.564  Volume: 360.625
  Hydrophobic surface: 471.416  Hydrophilic surface: 194.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs02167706
MAYBRIDGE-ZINC04334501