MMsINC Database Search


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MMsINC code: MMs01983525

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H26N2O2S/c1-17(2)19-8-10-20(11-9-19)25(23,24)22-14-12-21(13-15-22)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.106 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -4.61743	SlogP: 3.5829	Reactive groups: 0

Topological Properties
Globularity: 0.0838185	Sterimol/B1: 3.96252	Sterimol/B2: 4.22715	Sterimol/B3: 4.51876
Sterimol/B4: 5.48222	Sterimol/L: 18.0234

Surface and Volume Properties
Accessible surface: 632.823	Positive charged surface: 408.883	Negative charged surface: 223.94	Volume: 355.75
Hydrophobic surface: 531.347	Hydrophilic surface: 101.476

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

MMs01983526
IFLAB-ZINC01171344