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IFLAB-ZINC00936720

 MMsINC code: MMs01980541
Type: Ionized
Formula: C11H7N4O3S-
SMILES:   S=C1NN=CC(=O)N1\N=C\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C11H8N4O3S/c16-9-6-12-14-11(19)15(9)13-5-7-1-3-8(4-2-7)10(17)18/h1-6H,(H,14,19)(H,17,18)/p-1/b13-5+

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Potential Energy
Epot(MMFF94)=83.8021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.268 g/mol  logS: -3.56411  SlogP: -0.9135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0099628  Sterimol/B1: 2.47675  Sterimol/B2: 2.63618  Sterimol/B3: 2.84729
  Sterimol/B4: 6.55125  Sterimol/L: 15.1748 
 
 Surface and Volume Properties
  Accessible surface: 468.182  Positive charged surface: 207.756  Negative charged surface: 260.426  Volume: 227.75
  Hydrophobic surface: 165.857  Hydrophilic surface: 302.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01980540
IFLAB-ZINC00936720