MMsINC Database Search


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MMsINC code: MMs01237690

Type: Neutral
Formula: C₁₃H₉ClN₂O₃S₂

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc2oc(S)nc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1719 kcal/mol

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

Topological Properties
Globularity: 0.187714	Sterimol/B1: 3.17548	Sterimol/B2: 3.19526	Sterimol/B3: 5.67676
Sterimol/B4: 7.27103	Sterimol/L: 12.4952

Surface and Volume Properties
Accessible surface: 509.561	Positive charged surface: 203.773	Negative charged surface: 305.788	Volume: 266.125
Hydrophobic surface: 316.404	Hydrophilic surface: 193.157

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.