MMsINC Database Search


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MMsINC code: MMs02119055

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₃S

SMILES:

Clc1ccc(NS(=O)(=O)NC(=O)c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C16H14ClN3O3S/c1-10-15(13-4-2-3-5-14(13)18-10)16(21)20-24(22,23)19-12-8-6-11(17)7-9-12/h2-9,18-19H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.09038 kcal/mol

Physical Properties
Molecular Weight: 363.825 g/mol	logS: -4.61283	SlogP: 3.21642	Reactive groups: 0

Topological Properties
Globularity: 0.0582643	Sterimol/B1: 2.98597	Sterimol/B2: 3.05094	Sterimol/B3: 3.62727
Sterimol/B4: 8.53268	Sterimol/L: 13.731

Surface and Volume Properties
Accessible surface: 553.159	Positive charged surface: 238.058	Negative charged surface: 310.134	Volume: 304.75
Hydrophobic surface: 401.899	Hydrophilic surface: 151.26

Pharmacophoric Properties
Hydrogen bond donors: 3	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.