MMsINC Database Search


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MMsINC code: MMs02150491

Type: Neutral
Formula: C₁₆H₁₃ClFN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nn(C)c(NS(=O)(=O)c2ccc(F)cc2)c1

InChI:

InChI=1/C16H13ClFN3O2S/c1-21-16(10-15(19-21)11-2-4-12(17)5-3-11)20-24(22,23)14-8-6-13(18)7-9-14/h2-10,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4508 kcal/mol

Physical Properties
Molecular Weight: 365.816 g/mol	logS: -5.11248	SlogP: 4.0396	Reactive groups: 0

Topological Properties
Globularity: 0.127106	Sterimol/B1: 2.23848	Sterimol/B2: 2.84981	Sterimol/B3: 5.2902
Sterimol/B4: 9.40374	Sterimol/L: 14.5235

Surface and Volume Properties
Accessible surface: 554.897	Positive charged surface: 251.288	Negative charged surface: 303.609	Volume: 305.125
Hydrophobic surface: 458.118	Hydrophilic surface: 96.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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.