MMsINC Database Search


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MMsINC code: MMs01970054

Type: Neutral
Formula: C₁₆H₁₃ClFN₃O₃S

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(S(=O)(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C16H13ClFN3O3S/c1-21(25(22,23)14-8-6-13(18)7-9-14)10-15-19-16(20-24-15)11-2-4-12(17)5-3-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3925 kcal/mol

Physical Properties
Molecular Weight: 381.815 g/mol	logS: -5.89446	SlogP: 3.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0501637	Sterimol/B1: 2.16115	Sterimol/B2: 3.70318	Sterimol/B3: 3.88357
Sterimol/B4: 7.08547	Sterimol/L: 18.7046

Surface and Volume Properties
Accessible surface: 586.76	Positive charged surface: 271.793	Negative charged surface: 314.967	Volume: 313.75
Hydrophobic surface: 489.173	Hydrophilic surface: 97.587

Pharmacophoric Properties
Hydrogen bond donors: 0	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.