MMsINC Database Search


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MMsINC code: MMs01716669

Type: Tautomer
Formula: C₂₀H₁₇N₂O₃S-

SMILES:

S(=O)([O-])(=NC(=O)Nc1ccc(cc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O3S/c1-15-7-13-19(14-8-15)26(24,25)22-20(23)21-18-11-9-17(10-12-18)16-5-3-2-4-6-16/h2-14H,1H3,(H2,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.846 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -6.39983	SlogP: 4.95652	Reactive groups: 0

Topological Properties
Globularity: 0.0417061	Sterimol/B1: 2.30508	Sterimol/B2: 3.13523	Sterimol/B3: 4.5148
Sterimol/B4: 8.06818	Sterimol/L: 19.0048

Surface and Volume Properties
Accessible surface: 632.877	Positive charged surface: 317.439	Negative charged surface: 310.241	Volume: 339.125
Hydrophobic surface: 518.411	Hydrophilic surface: 114.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01716668
ENAMINE-ZINC06948632