MMsINC Database Search


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MMsINC code: MMs01678271

Type: Neutral
Formula: C₁₆H₁₈ClNOS₂

SMILES:

Clc1sc(cc1)CSCC(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C16H18ClNOS2/c1-10-6-11(2)16(12(3)7-10)18-15(19)9-20-8-13-4-5-14(17)21-13/h4-7H,8-9H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9935 kcal/mol

Physical Properties
Molecular Weight: 339.911 g/mol	logS: -5.99383	SlogP: 5.46506	Reactive groups: 0

Topological Properties
Globularity: 0.0552895	Sterimol/B1: 2.63812	Sterimol/B2: 3.36753	Sterimol/B3: 4.5784
Sterimol/B4: 5.77934	Sterimol/L: 19.1411

Surface and Volume Properties
Accessible surface: 600.184	Positive charged surface: 305.987	Negative charged surface: 294.198	Volume: 312.625
Hydrophobic surface: 538.784	Hydrophilic surface: 61.4

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.