MMsINC Database Search


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MMsINC code: MMs02655504

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

s1cc(cc1)C(CC(=O)N1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2OS/c23-20(22-9-4-1-5-10-22)12-17(15-8-11-24-14-15)18-13-21-19-7-3-2-6-16(18)19/h2-3,6-8,11,13-14,17,21H,1,4-5,9-10,12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1305 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -3.70867	SlogP: 4.7639	Reactive groups: 0

Topological Properties
Globularity: 0.144024	Sterimol/B1: 2.50483	Sterimol/B2: 3.28381	Sterimol/B3: 6.19512
Sterimol/B4: 7.41479	Sterimol/L: 15.9593

Surface and Volume Properties
Accessible surface: 594.003	Positive charged surface: 358.155	Negative charged surface: 231.132	Volume: 333.125
Hydrophobic surface: 535.919	Hydrophilic surface: 58.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.