MMsINC Database Search


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MMsINC code: MMs01610086

Type: Neutral
Formula: C₂₂H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1c2c([nH]c1)cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C22H25N3O3S/c1-16-7-8-17(2)21(13-16)29(27,28)25-11-9-24(10-12-25)22(26)14-18-15-23-20-6-4-3-5-19(18)20/h3-8,13,15,23H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6965 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -4.26752	SlogP: 2.86031	Reactive groups: 0

Topological Properties
Globularity: 0.0712621	Sterimol/B1: 2.29896	Sterimol/B2: 3.37955	Sterimol/B3: 5.33555
Sterimol/B4: 6.26788	Sterimol/L: 20.2747

Surface and Volume Properties
Accessible surface: 660.021	Positive charged surface: 403.286	Negative charged surface: 253.565	Volume: 383.5
Hydrophobic surface: 540.683	Hydrophilic surface: 119.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.