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MMsINC code: MMs00853471

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NC(CC)C)c2cc1

InChI:

InChI=1/C16H19ClN2O2S/c1-4-10(2)18-15(20)9-22-14-8-16(21)19(3)13-7-11(17)5-6-12(13)14/h5-8,10H,4,9H2,1-3H3,(H,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1671 kcal/mol

Physical Properties
Molecular Weight: 338.859 g/mol	logS: -4.92968	SlogP: 3.3052	Reactive groups: 0

Topological Properties
Globularity: 0.0423243	Sterimol/B1: 2.16303	Sterimol/B2: 3.92519	Sterimol/B3: 5.43509
Sterimol/B4: 6.15826	Sterimol/L: 17.5856

Surface and Volume Properties
Accessible surface: 582.88	Positive charged surface: 336.35	Negative charged surface: 246.53	Volume: 311.75
Hydrophobic surface: 434.638	Hydrophilic surface: 148.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.