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MMsINC code: MMs00546354

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3459 kcal/mol

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

Topological Properties
Globularity: 0.0806057	Sterimol/B1: 2.31983	Sterimol/B2: 3.67764	Sterimol/B3: 3.84443
Sterimol/B4: 7.5196	Sterimol/L: 18.3256

Surface and Volume Properties
Accessible surface: 593.588	Positive charged surface: 347.792	Negative charged surface: 245.796	Volume: 305.875
Hydrophobic surface: 425.83	Hydrophilic surface: 167.758

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.