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MMsINC code: MMs03739157

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)c1ccc(cc1)CSC

InChI:

InChI=1/C16H15ClN2O2S/c1-22-10-11-5-7-12(8-6-11)15(20)18-19-16(21)13-3-2-4-14(17)9-13/h2-9H,10H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0807 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.28313	SlogP: 3.5442	Reactive groups: 0

Topological Properties
Globularity: 0.00958785	Sterimol/B1: 2.50855	Sterimol/B2: 3.37514	Sterimol/B3: 3.41153
Sterimol/B4: 5.42896	Sterimol/L: 19.9306

Surface and Volume Properties
Accessible surface: 591.324	Positive charged surface: 274.281	Negative charged surface: 317.044	Volume: 304.5
Hydrophobic surface: 452.274	Hydrophilic surface: 139.05

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.