MMsINC Database Search


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MMsINC code: MMs00515980

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₃S

SMILES:

Clc1ccc(Cl)cc1NS(=O)(=O)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C16H12Cl2N2O3S/c1-23-14-6-7-15(11-3-2-8-19-16(11)14)24(21,22)20-13-9-10(17)4-5-12(13)18/h2-9,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3757 kcal/mol

Physical Properties
Molecular Weight: 383.255 g/mol	logS: -5.15422	SlogP: 4.351	Reactive groups: 0

Topological Properties
Globularity: 0.267689	Sterimol/B1: 3.31378	Sterimol/B2: 3.81558	Sterimol/B3: 5.35139
Sterimol/B4: 8.26064	Sterimol/L: 12.1726

Surface and Volume Properties
Accessible surface: 548.212	Positive charged surface: 270.933	Negative charged surface: 274.845	Volume: 307.5
Hydrophobic surface: 451.61	Hydrophilic surface: 96.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.