MMsINC Database Search


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MMsINC code: MMs02576253

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1cc(NC(=O)CSCC(=O)Nc2ccc(cc2)C)c(cc1)C

InChI:

InChI=1/C18H19ClN2O2S/c1-12-3-7-15(8-4-12)20-17(22)10-24-11-18(23)21-16-9-14(19)6-5-13(16)2/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.702 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -5.94396	SlogP: 4.26724	Reactive groups: 0

Topological Properties
Globularity: 0.0105976	Sterimol/B1: 2.36943	Sterimol/B2: 3.37198	Sterimol/B3: 4.89221
Sterimol/B4: 5.19849	Sterimol/L: 20.636

Surface and Volume Properties
Accessible surface: 648.706	Positive charged surface: 359.057	Negative charged surface: 289.65	Volume: 335
Hydrophobic surface: 537.91	Hydrophilic surface: 110.796

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.