MMsINC Database Search


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MMsINC code: MMs00582030

Type: Neutral
Formula: C₁₆H₁₈ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2c(C)c(cc(C)c2C)C)c(O)cc1

InChI:

InChI=1/C16H18ClNO3S/c1-9-7-10(2)12(4)16(11(9)3)22(20,21)18-14-8-13(17)5-6-15(14)19/h5-8,18-19H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.078 kcal/mol

Physical Properties
Molecular Weight: 339.843 g/mol	logS: -4.68784	SlogP: 4.08008	Reactive groups: 0

Topological Properties
Globularity: 0.239604	Sterimol/B1: 2.27127	Sterimol/B2: 3.83113	Sterimol/B3: 4.44094
Sterimol/B4: 7.55559	Sterimol/L: 12.4463

Surface and Volume Properties
Accessible surface: 510.938	Positive charged surface: 254.764	Negative charged surface: 256.174	Volume: 296.875
Hydrophobic surface: 401.282	Hydrophilic surface: 109.656

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.