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MMsINC code: MMs01404417

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)CCCSc1ccccc1

InChI:

InChI=1/C17H17ClN2O2S/c18-14-7-4-6-13(12-14)17(22)20-19-16(21)10-5-11-23-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2494 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -5.44922	SlogP: 3.6735	Reactive groups: 0

Topological Properties
Globularity: 0.00371427	Sterimol/B1: 2.37286	Sterimol/B2: 2.37796	Sterimol/B3: 3.28907
Sterimol/B4: 5.87025	Sterimol/L: 21.2945

Surface and Volume Properties
Accessible surface: 624.335	Positive charged surface: 305.457	Negative charged surface: 318.878	Volume: 319.375
Hydrophobic surface: 489.78	Hydrophilic surface: 134.555

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.