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IFLAB-ZINC04078705

 MMsINC code: MMs02013835
Type: Neutral
Formula: C13H11N3O3S
SMILES:   s1c2c(nc1NC(=O)CN1C(=O)CCC1=O)cccc2
InChI:   InChI=1/C13H11N3O3S/c17-10(7-16-11(18)5-6-12(16)19)15-13-14-8-3-1-2-4-9(8)20-13/h1-4H,5-7H2,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=23.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.315 g/mol  logS: -3.24039  SlogP: 1.3838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386794  Sterimol/B1: 3.70771  Sterimol/B2: 3.99568  Sterimol/B3: 3.99866
  Sterimol/B4: 4.28646  Sterimol/L: 15.9762 
 
 Surface and Volume Properties
  Accessible surface: 498.233  Positive charged surface: 276.698  Negative charged surface: 221.535  Volume: 248.5
  Hydrophobic surface: 334.119  Hydrophilic surface: 164.114
 
 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.