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MMsINC code: MMs01685941

Type: Tautomer
Formula: C₁₉H₁₉N₃O₃S₂

SMILES:

S(CC(=O)c1cc2CCN(S(=O)(=O)C)c2cc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H19N3O3S2/c1-12-3-5-15-16(9-12)21-19(20-15)26-11-18(23)14-4-6-17-13(10-14)7-8-22(17)27(2,24)25/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4437 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -6.09832	SlogP: 3.16839	Reactive groups: 0

Topological Properties
Globularity: 0.0151763	Sterimol/B1: 2.66822	Sterimol/B2: 2.82128	Sterimol/B3: 3.35787
Sterimol/B4: 7.99748	Sterimol/L: 18.7845

Surface and Volume Properties
Accessible surface: 657.401	Positive charged surface: 370.35	Negative charged surface: 287.051	Volume: 356.25
Hydrophobic surface: 475.67	Hydrophilic surface: 181.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01685940
ENAMINE-ZINC06609181