MMsINC Database Search


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MMsINC code: MMs03585672

Type: Neutral
Formula: C₂₂H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCCc1ncccc1

InChI:

InChI=1/C22H21N3O3S/c26-22(24-14-11-19-8-3-4-13-23-19)18-7-5-9-20(16-18)29(27,28)25-15-12-17-6-1-2-10-21(17)25/h1-10,13,16H,11-12,14-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9774 kcal/mol

Physical Properties
Molecular Weight: 407.494 g/mol	logS: -4.17645	SlogP: 2.80544	Reactive groups: 0

Topological Properties
Globularity: 0.0578582	Sterimol/B1: 2.54095	Sterimol/B2: 3.66538	Sterimol/B3: 4.70135
Sterimol/B4: 9.52361	Sterimol/L: 19.1567

Surface and Volume Properties
Accessible surface: 679.755	Positive charged surface: 404.444	Negative charged surface: 275.311	Volume: 379.875
Hydrophobic surface: 577.2	Hydrophilic surface: 102.555

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.