MMsINC Database Search


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MMsINC code: MMs00904578

Type: Neutral
Formula: C₁₉H₂₃ClN₂OS

SMILES:

Clc1ccc(SCC(CNC(=O)Nc2ccc(cc2)CC)C)cc1

InChI:

InChI=1/C19H23ClN2OS/c1-3-15-4-8-17(9-5-15)22-19(23)21-12-14(2)13-24-18-10-6-16(20)7-11-18/h4-11,14H,3,12-13H2,1-2H3,(H2,21,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2719 kcal/mol

Physical Properties
Molecular Weight: 362.925 g/mol	logS: -6.3709	SlogP: 5.45227	Reactive groups: 0

Topological Properties
Globularity: 0.0209037	Sterimol/B1: 2.81937	Sterimol/B2: 3.98091	Sterimol/B3: 4.10737
Sterimol/B4: 4.67293	Sterimol/L: 22.7029

Surface and Volume Properties
Accessible surface: 664.355	Positive charged surface: 374.481	Negative charged surface: 289.874	Volume: 352.75
Hydrophobic surface: 537.497	Hydrophilic surface: 126.858

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

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.