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IBS-ZINC00286270

 MMsINC code: MMs01734375
Type: Ionized
Formula: C15H14N3O4S-
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)CCCC(=O)[O-])cc1
InChI:   InChI=1/C15H15N3O4S/c19-12(2-1-3-13(20)21)17-11-6-4-10(5-7-11)14(22)18-15-16-8-9-23-15/h4-9H,1-3H2,(H,17,19)(H,20,21)(H,16,18,22)/p-1

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Potential Energy
Epot(MMFF94)=31.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.36 g/mol  logS: -3.25023  SlogP: 1.2541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111906  Sterimol/B1: 2.50945  Sterimol/B2: 2.55873  Sterimol/B3: 2.89512
  Sterimol/B4: 5.11067  Sterimol/L: 21.6369 
 
 Surface and Volume Properties
  Accessible surface: 578.419  Positive charged surface: 316.257  Negative charged surface: 262.163  Volume: 293.125
  Hydrophobic surface: 364.455  Hydrophilic surface: 213.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01734374
IBS-ZINC00286270