MMsINC Database Search


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MMsINC code: MMs02097221

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

SMILES:

Clc1nc(nc(c1)CS(=O)(=O)c1ccccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6963 kcal/mol

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

Topological Properties
Globularity: 0.0206429	Sterimol/B1: 2.54421	Sterimol/B2: 3.61777	Sterimol/B3: 4.09122
Sterimol/B4: 7.6532	Sterimol/L: 16.9995

Surface and Volume Properties
Accessible surface: 564.272	Positive charged surface: 285.817	Negative charged surface: 273.462	Volume: 296.75
Hydrophobic surface: 473.206	Hydrophilic surface: 91.066

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.