MMsINC Database Search


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MMsINC code: MMs01670185

Type: Neutral
Formula: C₁₉H₁₆ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(Oc2c3c(ccc2)cccc3)=O)C)cc1

InChI:

InChI=1/C19H16ClNO4S/c1-21(26(23,24)16-11-9-15(20)10-12-16)13-19(22)25-18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1502 kcal/mol

Physical Properties
Molecular Weight: 389.859 g/mol	logS: -6.05111	SlogP: 3.7193	Reactive groups: 0

Topological Properties
Globularity: 0.0598111	Sterimol/B1: 2.11283	Sterimol/B2: 3.48317	Sterimol/B3: 4.3146
Sterimol/B4: 7.58803	Sterimol/L: 18.0056

Surface and Volume Properties
Accessible surface: 604.943	Positive charged surface: 296.137	Negative charged surface: 300.877	Volume: 339.25
Hydrophobic surface: 532.325	Hydrophilic surface: 72.618

Pharmacophoric Properties
Hydrogen bond donors: 0	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.