MMsINC Database Search


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MMsINC code: MMs03173982

Type: Neutral
Formula: C₁₅H₁₆ClNO₃S

SMILES:

Clc1cc(S(=O)(=O)Nc2ccccc2C)c(OCC)cc1

InChI:

InChI=1/C15H16ClNO3S/c1-3-20-14-9-8-12(16)10-15(14)21(18,19)17-13-7-5-4-6-11(13)2/h4-10,17H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5183 kcal/mol

Physical Properties
Molecular Weight: 325.816 g/mol	logS: -4.31907	SlogP: 3.84792	Reactive groups: 0

Topological Properties
Globularity: 0.174283	Sterimol/B1: 1.969	Sterimol/B2: 2.85309	Sterimol/B3: 5.16473
Sterimol/B4: 10.0325	Sterimol/L: 11.9685

Surface and Volume Properties
Accessible surface: 528.718	Positive charged surface: 260.191	Negative charged surface: 268.527	Volume: 288
Hydrophobic surface: 439.293	Hydrophilic surface: 89.425

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.