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MMsINC code: MMs00528395

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)CC2SCC(NC2=O)C(OCC)=O)cc1

InChI:

InChI=1/C15H17ClN2O4S/c1-2-22-15(21)11-8-23-12(14(20)18-11)7-13(19)17-10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8H2,1H3,(H,17,19)(H,18,20)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5992 kcal/mol

Physical Properties
Molecular Weight: 356.83 g/mol	logS: -4.25185	SlogP: 1.8319	Reactive groups: 0

Topological Properties
Globularity: 0.0571666	Sterimol/B1: 2.37287	Sterimol/B2: 3.55077	Sterimol/B3: 4.21503
Sterimol/B4: 7.43637	Sterimol/L: 19.3384

Surface and Volume Properties
Accessible surface: 594.279	Positive charged surface: 329.482	Negative charged surface: 264.797	Volume: 306.125
Hydrophobic surface: 412.005	Hydrophilic surface: 182.274

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.