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ASINEX-ZINC00244817

 MMsINC code: MMs00098230
Type: Ionized
Formula: C14H17N4O2S-
SMILES:   S(CC(=O)[O-])c1nnc(n1N)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H18N4O2S/c1-14(2,3)10-6-4-9(5-7-10)12-16-17-13(18(12)15)21-8-11(19)20/h4-7H,8,15H2,1-3H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=67.2392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.382 g/mol  logS: -6.54798  SlogP: 0.7984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405439  Sterimol/B1: 2.2173  Sterimol/B2: 3.48612  Sterimol/B3: 4.22653
  Sterimol/B4: 4.92839  Sterimol/L: 17.6206 
 
 Surface and Volume Properties
  Accessible surface: 548.665  Positive charged surface: 302.529  Negative charged surface: 246.136  Volume: 285.375
  Hydrophobic surface: 285.823  Hydrophilic surface: 262.842
 
 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:


MMs00098229
ASINEX-ZINC00244817