MMsINC Database Search


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MMsINC code: MMs00201081

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22N2O2S2/c24-27(25,20-12-7-17-26-20)23-15-13-22(14-16-23)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,17,21H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.099 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -4.84598	SlogP: 3.9395	Reactive groups: 0

Topological Properties
Globularity: 0.135941	Sterimol/B1: 2.34728	Sterimol/B2: 3.25638	Sterimol/B3: 5.05358
Sterimol/B4: 9.35622	Sterimol/L: 15.2742

Surface and Volume Properties
Accessible surface: 635.079	Positive charged surface: 344.192	Negative charged surface: 290.887	Volume: 370.375
Hydrophobic surface: 579.678	Hydrophilic surface: 55.401

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00201082
ASINEX-ZINC00869662