MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02982265

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.933 kcal/mol

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

Topological Properties
Globularity: 0.0558008	Sterimol/B1: 2.2421	Sterimol/B2: 2.80977	Sterimol/B3: 4.97692
Sterimol/B4: 6.43486	Sterimol/L: 20.5478

Surface and Volume Properties
Accessible surface: 656.138	Positive charged surface: 341.003	Negative charged surface: 315.135	Volume: 362.375
Hydrophobic surface: 548.974	Hydrophilic surface: 107.164

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.