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CHEMDIV-ZINC06800369

 MMsINC code: MMs01028884
Type: Neutral
Formula: C14H13N3O4S2
SMILES:   s1cccc1CNC(=O)C=1N(S(=O)(=O)N=C(C=1)c1occc1)C
InChI:   InChI=1/C14H13N3O4S2/c1-17-12(14(18)15-9-10-4-3-7-22-10)8-11(16-23(17,19)20)13-5-2-6-21-13/h2-8H,9H2,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=19.1089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.407 g/mol  logS: -3.99944  SlogP: 1.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610416  Sterimol/B1: 2.23981  Sterimol/B2: 3.07946  Sterimol/B3: 4.76089
  Sterimol/B4: 9.97751  Sterimol/L: 13.7943 
 
 Surface and Volume Properties
  Accessible surface: 566.959  Positive charged surface: 274.541  Negative charged surface: 292.417  Volume: 290.75
  Hydrophobic surface: 428.886  Hydrophilic surface: 138.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.