MMsINC Database Search


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MMsINC code: MMs02094429

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

SMILES:

Clc1nc(nc(c1)CS(=O)(=O)c1ccccc1)-c1cccnc1

InChI:

InChI=1/C16H12ClN3O2S/c17-15-9-13(11-23(21,22)14-6-2-1-3-7-14)19-16(20-15)12-5-4-8-18-10-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2639 kcal/mol

Physical Properties
Molecular Weight: 345.81 g/mol	logS: -4.82232	SlogP: 3.4323	Reactive groups: 0

Topological Properties
Globularity: 0.0198152	Sterimol/B1: 2.54945	Sterimol/B2: 3.45055	Sterimol/B3: 3.63584
Sterimol/B4: 7.70761	Sterimol/L: 16.9965

Surface and Volume Properties
Accessible surface: 565.387	Positive charged surface: 283.023	Negative charged surface: 277.37	Volume: 298.375
Hydrophobic surface: 473.508	Hydrophilic surface: 91.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.