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ASINEX-ZINC00093978

 MMsINC code: MMs00073737
Type: Ionized
Formula: C12H14N3O4S2-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C12H15N3O4S2/c1-3-7(2)10(12(16)17)15-21(18,19)9-6-4-5-8-11(9)14-20-13-8/h4-7,10,15H,3H2,1-2H3,(H,16,17)/p-1/t7-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=24.3618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.393 g/mol  logS: -3.23487  SlogP: 0.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129716  Sterimol/B1: 3.61297  Sterimol/B2: 3.98746  Sterimol/B3: 4.71438
  Sterimol/B4: 5.79291  Sterimol/L: 13.5832 
 
 Surface and Volume Properties
  Accessible surface: 499.358  Positive charged surface: 272.63  Negative charged surface: 226.729  Volume: 270.5
  Hydrophobic surface: 241.392  Hydrophilic surface: 257.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00073736
ASINEX-ZINC00093978