MMsINC Database Search


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MMsINC code: MMs01497741

Type: Tautomer
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C20H25N3O3S/c1-16-7-6-10-19(17(16)2)21-20(24)15-22-11-13-23(14-12-22)27(25,26)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.482 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.97599	SlogP: 2.24844	Reactive groups: 0

Topological Properties
Globularity: 0.0939759	Sterimol/B1: 3.98684	Sterimol/B2: 4.75987	Sterimol/B3: 4.9487
Sterimol/B4: 5.14838	Sterimol/L: 18.0281

Surface and Volume Properties
Accessible surface: 641.656	Positive charged surface: 404.569	Negative charged surface: 237.087	Volume: 365.5
Hydrophobic surface: 552.629	Hydrophilic surface: 89.027

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:

MMs01497740
ENAMINE-ZINC03539018