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MMsINC code: MMs01606591

Type: Tautomer
Formula: C₁₈H₂₁N₃O₃S₂

SMILES:

S(Cc1cc(ccc1OC)C)c1nc2cc(S(=O)(=O)N)ccc2n1CC

InChI:

InChI=1/C18H21N3O3S2/c1-4-21-16-7-6-14(26(19,22)23)10-15(16)20-18(21)25-11-13-9-12(2)5-8-17(13)24-3/h5-10H,4,11H2,1-3H3,(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3751 kcal/mol

Physical Properties
Molecular Weight: 391.516 g/mol	logS: -6.16775	SlogP: 3.84572	Reactive groups: 0

Topological Properties
Globularity: 0.117373	Sterimol/B1: 2.36609	Sterimol/B2: 3.93621	Sterimol/B3: 5.43248
Sterimol/B4: 8.60383	Sterimol/L: 17.6835

Surface and Volume Properties
Accessible surface: 664.526	Positive charged surface: 415.928	Negative charged surface: 248.598	Volume: 354.25
Hydrophobic surface: 458.72	Hydrophilic surface: 205.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01606590
ENAMINE-ZINC05270604