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MMsINC code: MMs01467884

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₅S

SMILES:

Clc1ncccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H18ClN3O5S/c1-12-4-6-13(7-5-12)27(24,25)20-10-8-16(23)26-11-15(22)21-14-3-2-9-19-17(14)18/h2-7,9,20H,8,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.883 kcal/mol

Physical Properties
Molecular Weight: 411.866 g/mol	logS: -3.77071	SlogP: 1.89372	Reactive groups: 1

Topological Properties
Globularity: 0.0400571	Sterimol/B1: 2.37088	Sterimol/B2: 2.8641	Sterimol/B3: 5.18038
Sterimol/B4: 7.86161	Sterimol/L: 21.2888

Surface and Volume Properties
Accessible surface: 682.832	Positive charged surface: 372.17	Negative charged surface: 310.662	Volume: 349.875
Hydrophobic surface: 496.56	Hydrophilic surface: 186.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.