MMsINC Database Search


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MMsINC code: MMs02763153

Type: Neutral
Formula: C₁₄H₁₄ClNO₂S₂

SMILES:

Clc1cc(C)c(NS(=O)(=O)c2ccc(SC)cc2)cc1

InChI:

InChI=1/C14H14ClNO2S2/c1-10-9-11(15)3-8-14(10)16-20(17,18)13-6-4-12(19-2)5-7-13/h3-9,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2909 kcal/mol

Physical Properties
Molecular Weight: 327.856 g/mol	logS: -4.96288	SlogP: 4.17112	Reactive groups: 0

Topological Properties
Globularity: 0.230686	Sterimol/B1: 2.46099	Sterimol/B2: 4.54433	Sterimol/B3: 6.47006
Sterimol/B4: 6.99989	Sterimol/L: 12.7395

Surface and Volume Properties
Accessible surface: 520.352	Positive charged surface: 221.08	Negative charged surface: 299.273	Volume: 279.375
Hydrophobic surface: 403.408	Hydrophilic surface: 116.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.