MMsINC Database Search


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MMsINC code: MMs00093280

Type: Neutral
Formula: C₁₆H₁₉ClN₂OS

SMILES:

Clc1cc(NCc2sc(cc2)C)ccc1N1CCOCC1

InChI:

InChI=1/C16H19ClN2OS/c1-12-2-4-14(21-12)11-18-13-3-5-16(15(17)10-13)19-6-8-20-9-7-19/h2-5,10,18H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.467 kcal/mol

Physical Properties
Molecular Weight: 322.86 g/mol	logS: -4.02248	SlogP: 4.42502	Reactive groups: 0

Topological Properties
Globularity: 0.0483415	Sterimol/B1: 2.605	Sterimol/B2: 3.35756	Sterimol/B3: 4.6001
Sterimol/B4: 4.64566	Sterimol/L: 18.1142

Surface and Volume Properties
Accessible surface: 568.972	Positive charged surface: 353.037	Negative charged surface: 215.934	Volume: 303.625
Hydrophobic surface: 527.069	Hydrophilic surface: 41.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.