MMsINC Database Search


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MMsINC code: MMs00703608

Type: Neutral
Formula: C₁₆H₁₅ClN₂OS

SMILES:

Clc1cc(C)c(OCCSc2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C16H15ClN2OS/c1-11-10-12(17)6-7-15(11)20-8-9-21-16-18-13-4-2-3-5-14(13)19-16/h2-7,10H,8-9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4419 kcal/mol

Physical Properties
Molecular Weight: 318.828 g/mol	logS: -6.1672	SlogP: 4.69582	Reactive groups: 0

Topological Properties
Globularity: 0.00590855	Sterimol/B1: 2.1292	Sterimol/B2: 2.37774	Sterimol/B3: 2.51211
Sterimol/B4: 6.5559	Sterimol/L: 19.6496

Surface and Volume Properties
Accessible surface: 577.329	Positive charged surface: 309.683	Negative charged surface: 267.646	Volume: 291.25
Hydrophobic surface: 487.762	Hydrophilic surface: 89.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.