MMsINC Database Search


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MMsINC code: MMs00619985

Type: Neutral
Formula: C₁₇H₁₈ClNOS

SMILES:

Clc1cc(C)c(NC(=O)CSCc2ccccc2C)cc1

InChI:

InChI=1/C17H18ClNOS/c1-12-5-3-4-6-14(12)10-21-11-17(20)19-16-8-7-15(18)9-13(16)2/h3-9H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.279 kcal/mol

Physical Properties
Molecular Weight: 319.856 g/mol	logS: -5.71543	SlogP: 5.09514	Reactive groups: 0

Topological Properties
Globularity: 0.0607617	Sterimol/B1: 2.14994	Sterimol/B2: 3.81621	Sterimol/B3: 4.89752
Sterimol/B4: 6.09232	Sterimol/L: 18.2891

Surface and Volume Properties
Accessible surface: 582.744	Positive charged surface: 308.253	Negative charged surface: 274.491	Volume: 303.5
Hydrophobic surface: 520.784	Hydrophilic surface: 61.96

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.