MMsINC Database Search


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MMsINC code: MMs00987537

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

s1cc(c2CCC(Cc12)C)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2OS/c1-13-6-7-16-17(12-24-19(16)10-13)20(23)21-9-8-14-11-22-18-5-3-2-4-15(14)18/h2-5,11-13,22H,6-10H2,1H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4942 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -4.90806	SlogP: 4.32661	Reactive groups: 0

Topological Properties
Globularity: 0.0529641	Sterimol/B1: 3.17328	Sterimol/B2: 3.17337	Sterimol/B3: 4.52308
Sterimol/B4: 5.46999	Sterimol/L: 18.9428

Surface and Volume Properties
Accessible surface: 612.051	Positive charged surface: 379.462	Negative charged surface: 227.375	Volume: 333.875
Hydrophobic surface: 510.685	Hydrophilic surface: 101.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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.