MMsINC Database Search


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MMsINC code: MMs01748702

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)CNC(=S)Nc1ccc(cc1)CC(OC)=O

InChI:

InChI=1/C17H17ClN2O2S/c1-22-16(21)10-12-4-8-15(9-5-12)20-17(23)19-11-13-2-6-14(18)7-3-13/h2-9H,10-11H2,1H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4621 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -5.59022	SlogP: 3.80847	Reactive groups: 1

Topological Properties
Globularity: 0.0383377	Sterimol/B1: 2.73467	Sterimol/B2: 2.8101	Sterimol/B3: 4.96647
Sterimol/B4: 5.18292	Sterimol/L: 21.5327

Surface and Volume Properties
Accessible surface: 614.701	Positive charged surface: 354.951	Negative charged surface: 259.749	Volume: 318
Hydrophobic surface: 484.399	Hydrophilic surface: 130.302

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.