MMsINC Database Search


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MMsINC code: MMs00684132

Type: Tautomer
Formula: C₁₅H₁₀N₂O₂S

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C15H10N2O2S/c18-14-13(9-11-5-4-8-16-10-11)20-15(19)17(14)12-6-2-1-3-7-12/h1-10H/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.335 kcal/mol

Physical Properties
Molecular Weight: 282.323 g/mol	logS: -3.55039	SlogP: 3.3225	Reactive groups: 0

Topological Properties
Globularity: 0.034159	Sterimol/B1: 2.90813	Sterimol/B2: 3.23439	Sterimol/B3: 3.83579
Sterimol/B4: 4.22191	Sterimol/L: 16.4067

Surface and Volume Properties
Accessible surface: 484.166	Positive charged surface: 262.362	Negative charged surface: 221.804	Volume: 251.25
Hydrophobic surface: 364.397	Hydrophilic surface: 119.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00684131
CHEMBRIDGE-ZINC01188617