MMsINC Database Search


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MMsINC code: MMs02999651

Type: Neutral
Formula: C₁₆H₁₁ClFN₃O₃S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1Oc1ncccn1

InChI:

InChI=1/C16H11ClFN3O3S/c17-14-10-12(4-7-15(14)24-16-19-8-1-9-20-16)21-25(22,23)13-5-2-11(18)3-6-13/h1-10,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3687 kcal/mol

Physical Properties
Molecular Weight: 379.799 g/mol	logS: -5.3633	SlogP: 3.8622	Reactive groups: 0

Topological Properties
Globularity: 0.126286	Sterimol/B1: 3.97147	Sterimol/B2: 4.05822	Sterimol/B3: 4.3879
Sterimol/B4: 6.00396	Sterimol/L: 14.5783

Surface and Volume Properties
Accessible surface: 549.354	Positive charged surface: 269.222	Negative charged surface: 280.132	Volume: 304.25
Hydrophobic surface: 446.001	Hydrophilic surface: 103.353

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.