MMsINC Database Search


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MMsINC code: MMs02996272

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂S₃

SMILES:

Clc1ccccc1NS(=O)(=O)c1sc(cc1)-c1nc(SC)ncc1

InChI:

InChI=1/C15H12ClN3O2S3/c1-22-15-17-9-8-12(18-15)13-6-7-14(23-13)24(20,21)19-11-5-3-2-4-10(11)16/h2-9,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0555 kcal/mol

Physical Properties
Molecular Weight: 397.931 g/mol	logS: -6.636	SlogP: 4.3812	Reactive groups: 0

Topological Properties
Globularity: 0.0926568	Sterimol/B1: 4.17454	Sterimol/B2: 4.84734	Sterimol/B3: 5.03862
Sterimol/B4: 5.65422	Sterimol/L: 15.7784

Surface and Volume Properties
Accessible surface: 601.119	Positive charged surface: 273.937	Negative charged surface: 327.182	Volume: 320.5
Hydrophobic surface: 448.393	Hydrophilic surface: 152.726

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.