MMsINC Database Search


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MMsINC code: MMs00127183

Type: Neutral
Formula: C₁₅H₁₆ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2c(cc(cc2C)C)C)ccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7921 kcal/mol

Physical Properties
Molecular Weight: 325.816 g/mol	logS: -4.21392	SlogP: 3.77166	Reactive groups: 0

Topological Properties
Globularity: 0.176749	Sterimol/B1: 2.62417	Sterimol/B2: 3.11847	Sterimol/B3: 5.31779
Sterimol/B4: 7.01858	Sterimol/L: 13.3137

Surface and Volume Properties
Accessible surface: 498.661	Positive charged surface: 257.695	Negative charged surface: 240.966	Volume: 280.75
Hydrophobic surface: 385.639	Hydrophilic surface: 113.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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.