MMsINC Database Search


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MMsINC code: MMs02977721

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C20H26N2O2S/c1-16(2)18-10-9-17(3)20(15-18)25(23,24)22-13-11-21(12-14-22)19-7-5-4-6-8-19/h4-10,15-16H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.18 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -4.83386	SlogP: 3.62932	Reactive groups: 0

Topological Properties
Globularity: 0.0492857	Sterimol/B1: 2.44803	Sterimol/B2: 3.46652	Sterimol/B3: 4.26238
Sterimol/B4: 7.05044	Sterimol/L: 18.739

Surface and Volume Properties
Accessible surface: 609.914	Positive charged surface: 378.644	Negative charged surface: 231.27	Volume: 348.375
Hydrophobic surface: 505.874	Hydrophilic surface: 104.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.