MMsINC Database Search


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MMsINC code: MMs01704463

Type: Neutral
Formula: C₁₈H₁₇ClN₂OS

SMILES:

Clc1cc(ccc1)CN(C(=O)CCc1sc2c(n1)cccc2)C

InChI:

InChI=1/C18H17ClN2OS/c1-21(12-13-5-4-6-14(19)11-13)18(22)10-9-17-20-15-7-2-3-8-16(15)23-17/h2-8,11H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7665 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -4.38753	SlogP: 4.80727	Reactive groups: 0

Topological Properties
Globularity: 0.070539	Sterimol/B1: 2.5077	Sterimol/B2: 3.61481	Sterimol/B3: 4.91157
Sterimol/B4: 6.09395	Sterimol/L: 18.0967

Surface and Volume Properties
Accessible surface: 599.535	Positive charged surface: 329.25	Negative charged surface: 270.285	Volume: 321.75
Hydrophobic surface: 550.138	Hydrophilic surface: 49.397

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.