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MMsINC code: MMs03036261

Type: Neutral
Formula: C₁₉H₂₃ClN₂S₂

SMILES:

Clc1cc(NC(=S)N(Cc2sccc2)C2CCCCC2)c(cc1)C

InChI:

InChI=1/C19H23ClN2S2/c1-14-9-10-15(20)12-18(14)21-19(23)22(13-17-8-5-11-24-17)16-6-3-2-4-7-16/h5,8-12,16H,2-4,6-7,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.345 kcal/mol

Physical Properties
Molecular Weight: 378.992 g/mol	logS: -6.71625	SlogP: 6.50802	Reactive groups: 0

Topological Properties
Globularity: 0.148409	Sterimol/B1: 3.4252	Sterimol/B2: 4.67303	Sterimol/B3: 4.69416
Sterimol/B4: 7.76381	Sterimol/L: 14.3878

Surface and Volume Properties
Accessible surface: 585.688	Positive charged surface: 308.377	Negative charged surface: 277.311	Volume: 356.25
Hydrophobic surface: 542.99	Hydrophilic surface: 42.698

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.