MMsINC Database Search


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MMsINC code: MMs00986345

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃S

SMILES:

Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NCCCOC)cc1

InChI:

InChI=1/C16H19ClN2O3S/c1-19-13-5-4-11(17)8-12(13)14(9-16(19)21)23-10-15(20)18-6-3-7-22-2/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7844 kcal/mol

Physical Properties
Molecular Weight: 354.858 g/mol	logS: -4.4179	SlogP: 2.5432	Reactive groups: 0

Topological Properties
Globularity: 0.00802024	Sterimol/B1: 2.37675	Sterimol/B2: 2.51314	Sterimol/B3: 2.58634
Sterimol/B4: 8.77887	Sterimol/L: 19.9517

Surface and Volume Properties
Accessible surface: 613.263	Positive charged surface: 394.941	Negative charged surface: 218.322	Volume: 318.75
Hydrophobic surface: 482.596	Hydrophilic surface: 130.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.