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ASINEX-ZINC02861720

 MMsINC code: MMs00279608
Type: Neutral
Formula: C15H13N3O3S2
SMILES:   s1c(-c2nc(sc2)Nc2cc(O)c(cc2)C(O)=O)c(nc1C)C
InChI:   InChI=1/C15H13N3O3S2/c1-7-13(23-8(2)16-7)11-6-22-15(18-11)17-9-3-4-10(14(20)21)12(19)5-9/h3-6,19H,1-2H3,(H,17,18)(H,20,21)

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Potential Energy
Epot(MMFF94)=81.8826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.419 g/mol  logS: -3.62331  SlogP: 4.03084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192887  Sterimol/B1: 2.11241  Sterimol/B2: 2.52133  Sterimol/B3: 3.48197
  Sterimol/B4: 6.07735  Sterimol/L: 19.1122 
 
 Surface and Volume Properties
  Accessible surface: 565.16  Positive charged surface: 322.424  Negative charged surface: 242.736  Volume: 294.625
  Hydrophobic surface: 378.795  Hydrophilic surface: 186.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00279609
ASINEX-ZINC02861720