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IFLAB-ZINC04248535

 MMsINC code: MMs02029178
Type: Ionized
Formula: C11H12N3O3S-
SMILES:   S1C=Cn2cc(nc12)CCNC(=O)CCC(=O)[O-]
InChI:   InChI=1/C11H13N3O3S/c15-9(1-2-10(16)17)12-4-3-8-7-14-5-6-18-11(14)13-8/h5-7H,1-4H2,(H,12,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=16.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.301 g/mol  logS: -1.47935  SlogP: -0.39423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259137  Sterimol/B1: 2.54911  Sterimol/B2: 2.69585  Sterimol/B3: 3.27722
  Sterimol/B4: 4.76206  Sterimol/L: 17.2543 
 
 Surface and Volume Properties
  Accessible surface: 489.585  Positive charged surface: 262.068  Negative charged surface: 227.518  Volume: 234.625
  Hydrophobic surface: 300.225  Hydrophilic surface: 189.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02029177
IFLAB-ZINC04248535