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ASINEX-ZINC00034473

 MMsINC code: MMs00060936
Type: Neutral
Formula: C11H13N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CCC)C(O)=O
InChI:   InChI=1/C11H13N3O4S2/c1-2-4-8(11(15)16)14-20(17,18)9-6-3-5-7-10(9)13-19-12-7/h3,5-6,8,14H,2,4H2,1H3,(H,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=30.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.374 g/mol  logS: -2.77265  SlogP: 1.2229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886029  Sterimol/B1: 3.60685  Sterimol/B2: 3.67809  Sterimol/B3: 4.7297
  Sterimol/B4: 4.93748  Sterimol/L: 13.8408 
 
 Surface and Volume Properties
  Accessible surface: 467.599  Positive charged surface: 275.977  Negative charged surface: 191.622  Volume: 251.75
  Hydrophobic surface: 230.003  Hydrophilic surface: 237.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00060937
ASINEX-ZINC00034473