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MMsINC code: MMs02021603

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NC(C(N1CCOCC1)c1sccc1)C

InChI:

InChI=1/C18H21ClN2O2S/c1-13(20-18(22)14-4-6-15(19)7-5-14)17(16-3-2-12-24-16)21-8-10-23-11-9-21/h2-7,12-13,17H,8-11H2,1H3,(H,20,22)/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.39 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.35645	SlogP: 3.6888	Reactive groups: 0

Topological Properties
Globularity: 0.0745345	Sterimol/B1: 1.97514	Sterimol/B2: 3.64473	Sterimol/B3: 5.10977
Sterimol/B4: 6.96365	Sterimol/L: 16.9882

Surface and Volume Properties
Accessible surface: 584.213	Positive charged surface: 329.74	Negative charged surface: 254.473	Volume: 335
Hydrophobic surface: 523.186	Hydrophilic surface: 61.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02021604
IFLAB-ZINC04139331