MMsINC Database Search


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MMsINC code: MMs01527495

Type: Neutral
Formula: C₁₃H₉ClN₂O₃S₂

SMILES:

Clc1cc(NS(=O)(=O)c2cc3nc(S)oc3cc2)ccc1

InChI:

InChI=1/C13H9ClN2O3S2/c14-8-2-1-3-9(6-8)16-21(17,18)10-4-5-12-11(7-10)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)=38.4117 kcal/mol

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

Topological Properties
Globularity: 0.19814	Sterimol/B1: 2.5138	Sterimol/B2: 2.81225	Sterimol/B3: 5.66464
Sterimol/B4: 7.18784	Sterimol/L: 14.7978

Surface and Volume Properties
Accessible surface: 515.921	Positive charged surface: 203.5	Negative charged surface: 312.422	Volume: 265.75
Hydrophobic surface: 320.415	Hydrophilic surface: 195.506

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.