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ASINEX-ZINC00133771

 MMsINC code: MMs00080709
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(Cc1oc(C(O)=O)c(c1)C)c1nnc(n1C)-c1ccccc1
InChI:   InChI=1/C16H15N3O3S/c1-10-8-12(22-13(10)15(20)21)9-23-16-18-17-14(19(16)2)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=57.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -5.98845  SlogP: 3.99962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046055  Sterimol/B1: 2.4987  Sterimol/B2: 2.99756  Sterimol/B3: 4.61556
  Sterimol/B4: 5.41404  Sterimol/L: 18.9661 
 
 Surface and Volume Properties
  Accessible surface: 578.882  Positive charged surface: 334.878  Negative charged surface: 244.004  Volume: 299.75
  Hydrophobic surface: 396.786  Hydrophilic surface: 182.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00080710
ASINEX-ZINC00133771