MMsINC Database Search


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MMsINC code: MMs00210705

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₄S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)NCc2occc2)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1258 kcal/mol

Physical Properties
Molecular Weight: 356.83 g/mol	logS: -3.88524	SlogP: 2.59022	Reactive groups: 0

Topological Properties
Globularity: 0.0442265	Sterimol/B1: 2.74791	Sterimol/B2: 2.88142	Sterimol/B3: 3.50136
Sterimol/B4: 9.17927	Sterimol/L: 16.3689

Surface and Volume Properties
Accessible surface: 583.951	Positive charged surface: 284.411	Negative charged surface: 299.54	Volume: 307.5
Hydrophobic surface: 471.94	Hydrophilic surface: 112.011

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.