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ASINEX-ZINC03767986

 MMsINC code: MMs00290205
Type: Neutral
Formula: C17H15N3O4S2
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(OCc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C17H15N3O4S2/c21-16(22)13-10-26-15(20-13)12-9-25-14(19-12)6-7-18-17(23)24-8-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,18,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=41.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.456 g/mol  logS: -3.78506  SlogP: 3.70007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020837  Sterimol/B1: 2.89067  Sterimol/B2: 3.96606  Sterimol/B3: 4.02668
  Sterimol/B4: 5.58475  Sterimol/L: 22.6021 
 
 Surface and Volume Properties
  Accessible surface: 671.599  Positive charged surface: 355.641  Negative charged surface: 315.958  Volume: 335.375
  Hydrophobic surface: 468.536  Hydrophilic surface: 203.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00290206
ASINEX-ZINC03767986