MMsINC Database Search


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MMsINC code: MMs00306237

Type: Neutral
Formula: C₁₉H₁₈ClNOS

SMILES:

Clc1ccc(cc1)CSc1nc2c(cc1C)cc(OCC)cc2

InChI:

InChI=1/C19H18ClNOS/c1-3-22-17-8-9-18-15(11-17)10-13(2)19(21-18)23-12-14-4-6-16(20)7-5-14/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0993 kcal/mol

Physical Properties
Molecular Weight: 343.878 g/mol	logS: -6.34633	SlogP: 6.15402	Reactive groups: 0

Topological Properties
Globularity: 0.0338308	Sterimol/B1: 2.47506	Sterimol/B2: 3.61741	Sterimol/B3: 3.61986
Sterimol/B4: 7.23907	Sterimol/L: 20.2544

Surface and Volume Properties
Accessible surface: 619.308	Positive charged surface: 336.632	Negative charged surface: 277.14	Volume: 327.375
Hydrophobic surface: 545.076	Hydrophilic surface: 74.232

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.