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MMsINC code: MMs01268326

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₂S

SMILES:

Clc1cc(ccc1Cl)C(=O)NNC(=O)c1sc2CCCCc2c1

InChI:

InChI=1/C16H14Cl2N2O2S/c17-11-6-5-10(7-12(11)18)15(21)19-20-16(22)14-8-9-3-1-2-4-13(9)23-14/h5-8H,1-4H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4065 kcal/mol

Physical Properties
Molecular Weight: 369.272 g/mol	logS: -5.94746	SlogP: 4.00844	Reactive groups: 0

Topological Properties
Globularity: 0.00837396	Sterimol/B1: 2.52741	Sterimol/B2: 2.922	Sterimol/B3: 2.98005
Sterimol/B4: 6.39685	Sterimol/L: 19.6735

Surface and Volume Properties
Accessible surface: 582.925	Positive charged surface: 272.761	Negative charged surface: 310.164	Volume: 311.25
Hydrophobic surface: 487.083	Hydrophilic surface: 95.842

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.