MMsINC Database Search


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MMsINC code: MMs00444797

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(C)c2cc(ccc2)C)cc1C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1273 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -4.05878	SlogP: 3.47302	Reactive groups: 0

Topological Properties
Globularity: 0.0629521	Sterimol/B1: 2.43852	Sterimol/B2: 3.13	Sterimol/B3: 5.69155
Sterimol/B4: 6.52463	Sterimol/L: 19.646

Surface and Volume Properties
Accessible surface: 655.367	Positive charged surface: 369.24	Negative charged surface: 286.126	Volume: 357
Hydrophobic surface: 531.958	Hydrophilic surface: 123.409

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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Ions/Tautomers related molecules: no related molecules available.