MMsINC Database Search


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MMsINC code: MMs02349320

Type: Neutral
Formula: C₁₄H₁₂ClNO₂S

SMILES:

Clc1ccc(cc1)C1Nc2c(S(=O)(=O)C1)cccc2

InChI:

InChI=1/C14H12ClNO2S/c15-11-7-5-10(6-8-11)13-9-19(17,18)14-4-2-1-3-12(14)16-13/h1-8,13,16H,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7994 kcal/mol

Physical Properties
Molecular Weight: 293.774 g/mol	logS: -3.97306	SlogP: 3.376	Reactive groups: 0

Topological Properties
Globularity: 0.078796	Sterimol/B1: 2.4058	Sterimol/B2: 2.88117	Sterimol/B3: 3.77163
Sterimol/B4: 6.35877	Sterimol/L: 15.3886

Surface and Volume Properties
Accessible surface: 479.424	Positive charged surface: 203.172	Negative charged surface: 276.253	Volume: 249
Hydrophobic surface: 403.639	Hydrophilic surface: 75.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.