MMsINC Database Search


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MMsINC code: MMs02113208

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)NCC(=O)NC(C(OC)=O)c2ccccc2)cc1

InChI:

InChI=1/C17H17ClN2O5S/c1-25-17(22)16(12-5-3-2-4-6-12)20-15(21)11-19-26(23,24)14-9-7-13(18)8-10-14/h2-10,16,19H,11H2,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.373 kcal/mol

Physical Properties
Molecular Weight: 396.851 g/mol	logS: -4.30579	SlogP: 1.7443	Reactive groups: 0

Topological Properties
Globularity: 0.0751695	Sterimol/B1: 2.39068	Sterimol/B2: 2.96411	Sterimol/B3: 4.32627
Sterimol/B4: 8.57005	Sterimol/L: 16.5194

Surface and Volume Properties
Accessible surface: 651.551	Positive charged surface: 328.944	Negative charged surface: 322.607	Volume: 334.875
Hydrophobic surface: 502.86	Hydrophilic surface: 148.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.