MMsINC Database Search


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MMsINC code: MMs02982266

Type: Neutral
Formula: C₁₉H₂₃ClN₂S₂

SMILES:

Clc1ccc(SCC(CNC(=S)Nc2c(cccc2C)C)C)cc1

InChI:

InChI=1/C19H23ClN2S2/c1-13(12-24-17-9-7-16(20)8-10-17)11-21-19(23)22-18-14(2)5-4-6-15(18)3/h4-10,13H,11-12H2,1-3H3,(H2,21,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.943 kcal/mol

Physical Properties
Molecular Weight: 378.992 g/mol	logS: -6.91934	SlogP: 5.67164	Reactive groups: 0

Topological Properties
Globularity: 0.0322024	Sterimol/B1: 2.26667	Sterimol/B2: 2.3339	Sterimol/B3: 4.42191
Sterimol/B4: 6.61764	Sterimol/L: 20.5853

Surface and Volume Properties
Accessible surface: 651.846	Positive charged surface: 339.167	Negative charged surface: 312.679	Volume: 363.25
Hydrophobic surface: 544.409	Hydrophilic surface: 107.437

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.