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MMsINC code: MMs00117835

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂S

SMILES:

Clc1cc(C(NC(=O)CC)c2sccc2)c(O)c2ncccc12

InChI:

InChI=1/C17H15ClN2O2S/c1-2-14(21)20-15(13-6-4-8-23-13)11-9-12(18)10-5-3-7-19-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.454 kcal/mol

Physical Properties
Molecular Weight: 346.838 g/mol	logS: -4.27559	SlogP: 4.3664	Reactive groups: 0

Topological Properties
Globularity: 0.132162	Sterimol/B1: 2.59133	Sterimol/B2: 3.02878	Sterimol/B3: 5.42539
Sterimol/B4: 8.24114	Sterimol/L: 15.4012

Surface and Volume Properties
Accessible surface: 563.429	Positive charged surface: 296.115	Negative charged surface: 261.899	Volume: 308
Hydrophobic surface: 462.289	Hydrophilic surface: 101.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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.