MMsINC Database Search


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MMsINC code: MMs01304890

Type: Neutral
Formula: C₁₃H₁₂ClNO₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)O)cc1

InChI:

InChI=1/C13H12ClNO3S/c1-10-2-8-13(9-3-10)19(17,18)15(16)12-6-4-11(14)5-7-12/h2-9,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.255 kcal/mol

Physical Properties
Molecular Weight: 297.762 g/mol	logS: -4.05832	SlogP: 3.23292	Reactive groups: 0

Topological Properties
Globularity: 0.119173	Sterimol/B1: 2.39448	Sterimol/B2: 4.03442	Sterimol/B3: 5.0839
Sterimol/B4: 6.10068	Sterimol/L: 13.544

Surface and Volume Properties
Accessible surface: 476.872	Positive charged surface: 194.32	Negative charged surface: 282.552	Volume: 249.25
Hydrophobic surface: 379.998	Hydrophilic surface: 96.874

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.