MMsINC Database Search


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MMsINC code: MMs01372260

Type: Neutral
Formula: C₁₃H₉ClN₂O₃S₂

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc2nc(S)oc2cc1

InChI:

InChI=1/C13H9ClN2O3S2/c14-9-3-1-2-4-10(9)16-21(17,18)8-5-6-12-11(7-8)15-13(20)19-12/h1-7,16H,(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6217 kcal/mol

Physical Properties
Molecular Weight: 340.811 g/mol	logS: -6.03074	SlogP: 3.5707	Reactive groups: 0

Topological Properties
Globularity: 0.201852	Sterimol/B1: 3.11347	Sterimol/B2: 3.13058	Sterimol/B3: 5.7174
Sterimol/B4: 7.31096	Sterimol/L: 12.4456

Surface and Volume Properties
Accessible surface: 508.732	Positive charged surface: 202.296	Negative charged surface: 306.436	Volume: 266.5
Hydrophobic surface: 318.882	Hydrophilic surface: 189.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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.