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MMsINC code: MMs02580539

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)CSCC(=O)Nc2ccccc2CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.638 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -5.98526	SlogP: 4.21277	Reactive groups: 0

Topological Properties
Globularity: 0.013233	Sterimol/B1: 2.24821	Sterimol/B2: 2.55402	Sterimol/B3: 3.52782
Sterimol/B4: 7.49365	Sterimol/L: 20.8197

Surface and Volume Properties
Accessible surface: 639.6	Positive charged surface: 348.9	Negative charged surface: 290.7	Volume: 335.375
Hydrophobic surface: 513.705	Hydrophilic surface: 125.895

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.