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IFLAB-ZINC04482831

 MMsINC code: MMs02053582
Type: Ionized
Formula: C17H12N3O3S2-
SMILES:   s1c2c(nc1SCC(=O)N\N=C/c1ccccc1C(=O)[O-])cccc2
InChI:   InChI=1/C17H13N3O3S2/c21-15(10-24-17-19-13-7-3-4-8-14(13)25-17)20-18-9-11-5-1-2-6-12(11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/p-1/b18-9-

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Potential Energy
Epot(MMFF94)=72.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -6.10269  SlogP: 1.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856939  Sterimol/B1: 2.41318  Sterimol/B2: 3.50106  Sterimol/B3: 5.90525
  Sterimol/B4: 7.49915  Sterimol/L: 17.4108 
 
 Surface and Volume Properties
  Accessible surface: 613.9  Positive charged surface: 280.55  Negative charged surface: 333.35  Volume: 322.25
  Hydrophobic surface: 401.848  Hydrophilic surface: 212.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02053581
IFLAB-ZINC04482831