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MMsINC code: MMs03468431

Type: Neutral
Formula: C₁₇H₂₀ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2CCC)cc1C(OCC)=O

InChI:

InChI=1/C17H20ClNO4S/c1-3-5-14-15(24-9-8-23-14)16(20)19-11-6-7-13(18)12(10-11)17(21)22-4-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6891 kcal/mol

Physical Properties
Molecular Weight: 369.869 g/mol	logS: -5.55305	SlogP: 4.2303	Reactive groups: 0

Topological Properties
Globularity: 0.189074	Sterimol/B1: 2.5216	Sterimol/B2: 3.81656	Sterimol/B3: 7.00945
Sterimol/B4: 7.05184	Sterimol/L: 14.9958

Surface and Volume Properties
Accessible surface: 627.741	Positive charged surface: 392.149	Negative charged surface: 235.592	Volume: 333.25
Hydrophobic surface: 474.319	Hydrophilic surface: 153.422

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