MMsINC Database Search


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MMsINC code: MMs01302148

Type: Tautomer
Formula: C₁₇H₁₅N₂O₃S-

SMILES:

S(=O)([O-])(=NC(=O)c1n2c(cc1C)C=CC=C2)c1ccc(cc1)C

InChI:

InChI=1/C17H16N2O3S/c1-12-6-8-15(9-7-12)23(21,22)18-17(20)16-13(2)11-14-5-3-4-10-19(14)16/h3-11H,1-2H3,(H,18,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3931 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.7806	SlogP: 3.50524	Reactive groups: 0

Topological Properties
Globularity: 0.0639924	Sterimol/B1: 3.5029	Sterimol/B2: 3.96547	Sterimol/B3: 4.53056
Sterimol/B4: 5.87258	Sterimol/L: 16.4281

Surface and Volume Properties
Accessible surface: 554.809	Positive charged surface: 266.043	Negative charged surface: 288.766	Volume: 298.875
Hydrophobic surface: 464.85	Hydrophilic surface: 89.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01302147
ENAMINE-ZINC03193709