MMsINC Database Search


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MMsINC code: MMs00289783

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc2oc3c(c2cc1)cccc3)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H16N2O4S/c1-13(23)21-14-6-9-16(10-7-14)27(24,25)22-15-8-11-18-17-4-2-3-5-19(17)26-20(18)12-15/h2-12,22H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2059 kcal/mol

Physical Properties
Molecular Weight: 380.424 g/mol	logS: -6.54818	SlogP: 4.3452	Reactive groups: 0

Topological Properties
Globularity: 0.0914525	Sterimol/B1: 2.3275	Sterimol/B2: 3.61428	Sterimol/B3: 3.97892
Sterimol/B4: 9.19875	Sterimol/L: 16.6411

Surface and Volume Properties
Accessible surface: 618.01	Positive charged surface: 325.074	Negative charged surface: 281.206	Volume: 333.75
Hydrophobic surface: 472.806	Hydrophilic surface: 145.204

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.