MMsINC Database Search


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MMsINC code: MMs01610983

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1ccc(SC(C(=O)NCC(=O)Nc2c(cccc2C)C)C)cc1

InChI:

InChI=1/C19H21ClN2O2S/c1-12-5-4-6-13(2)18(12)22-17(23)11-21-19(24)14(3)25-16-9-7-15(20)8-10-16/h4-10,14H,11H2,1-3H3,(H,21,24)(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.064 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -5.95772	SlogP: 4.19234	Reactive groups: 0

Topological Properties
Globularity: 0.0519809	Sterimol/B1: 3.09712	Sterimol/B2: 3.31603	Sterimol/B3: 3.57219
Sterimol/B4: 8.77745	Sterimol/L: 16.995

Surface and Volume Properties
Accessible surface: 649.253	Positive charged surface: 339.083	Negative charged surface: 310.17	Volume: 354.375
Hydrophobic surface: 536.866	Hydrophilic surface: 112.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.