MMsINC Database Search


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MMsINC code: MMs00958688

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₃S

SMILES:

Clc1ccc(cc1)-c1nc(on1)CNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H14ClN3O3S/c1-11-2-8-14(9-3-11)24(21,22)18-10-15-19-16(20-23-15)12-4-6-13(17)7-5-12/h2-9,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3492 kcal/mol

Physical Properties
Molecular Weight: 363.825 g/mol	logS: -5.99782	SlogP: 3.44332	Reactive groups: 0

Topological Properties
Globularity: 0.0523141	Sterimol/B1: 2.42167	Sterimol/B2: 3.05432	Sterimol/B3: 4.8029
Sterimol/B4: 7.44087	Sterimol/L: 18.6028

Surface and Volume Properties
Accessible surface: 597.576	Positive charged surface: 268.926	Negative charged surface: 328.65	Volume: 307.875
Hydrophobic surface: 459.549	Hydrophilic surface: 138.027

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.