MMsINC Database Search


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MMsINC code: MMs02737653

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc(ccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H14ClN3O3S/c19-14-9-10-17(20-12-14)22-26(24,25)16-8-4-5-13(11-16)18(23)21-15-6-2-1-3-7-15/h1-12H,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3876 kcal/mol

Physical Properties
Molecular Weight: 387.847 g/mol	logS: -4.80412	SlogP: 3.7881	Reactive groups: 0

Topological Properties
Globularity: 0.0519721	Sterimol/B1: 3.26268	Sterimol/B2: 4.17284	Sterimol/B3: 5.47393
Sterimol/B4: 7.06364	Sterimol/L: 15.5538

Surface and Volume Properties
Accessible surface: 592.286	Positive charged surface: 271.022	Negative charged surface: 321.264	Volume: 330.5
Hydrophobic surface: 468.966	Hydrophilic surface: 123.32

Pharmacophoric Properties
Hydrogen bond donors: 2	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.