MMsINC Database Search


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MMsINC code: MMs00445168

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃S₂

SMILES:

Clc1cc(NS(=O)(=O)c2cc(sc2)C(=O)Nc2ccccc2)ccc1

InChI:

InChI=1/C17H13ClN2O3S2/c18-12-5-4-8-14(9-12)20-25(22,23)15-10-16(24-11-15)17(21)19-13-6-2-1-3-7-13/h1-11,20H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9917 kcal/mol

Physical Properties
Molecular Weight: 392.887 g/mol	logS: -5.55767	SlogP: 4.4546	Reactive groups: 0

Topological Properties
Globularity: 0.111689	Sterimol/B1: 3.94351	Sterimol/B2: 4.29798	Sterimol/B3: 4.64669
Sterimol/B4: 5.99485	Sterimol/L: 15.2151

Surface and Volume Properties
Accessible surface: 597.343	Positive charged surface: 244.131	Negative charged surface: 353.212	Volume: 323.625
Hydrophobic surface: 474.959	Hydrophilic surface: 122.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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.