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MMsINC code: MMs00806091

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃S

SMILES:

Clc1cc(C)c(NC(=O)CSC2CC(=O)N(C2=O)c2ccccc2)cc1

InChI:

InChI=1/C19H17ClN2O3S/c1-12-9-13(20)7-8-15(12)21-17(23)11-26-16-10-18(24)22(19(16)25)14-5-3-2-4-6-14/h2-9,16H,10-11H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6941 kcal/mol

Physical Properties
Molecular Weight: 388.875 g/mol	logS: -5.78212	SlogP: 3.65222	Reactive groups: 0

Topological Properties
Globularity: 0.0417342	Sterimol/B1: 2.53531	Sterimol/B2: 2.57988	Sterimol/B3: 4.80002
Sterimol/B4: 7.44092	Sterimol/L: 19.7845

Surface and Volume Properties
Accessible surface: 635.925	Positive charged surface: 318.583	Negative charged surface: 317.342	Volume: 343.625
Hydrophobic surface: 512.212	Hydrophilic surface: 123.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.