MMsINC Database Search


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MMsINC code: MMs00494318

Type: Neutral
Formula: C₁₆H₁₈ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)cc2C)cc1

InChI:

InChI=1/C16H18ClNO3S/c1-10(2)14-9-15(11(3)8-16(14)19)18-22(20,21)13-6-4-12(17)5-7-13/h4-10,18-19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8068 kcal/mol

Physical Properties
Molecular Weight: 339.843 g/mol	logS: -4.77044	SlogP: 4.27822	Reactive groups: 0

Topological Properties
Globularity: 0.291796	Sterimol/B1: 2.33399	Sterimol/B2: 4.17417	Sterimol/B3: 5.29183
Sterimol/B4: 8.43018	Sterimol/L: 12.645

Surface and Volume Properties
Accessible surface: 532.376	Positive charged surface: 262.188	Negative charged surface: 270.188	Volume: 301.5
Hydrophobic surface: 383.399	Hydrophilic surface: 148.977

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.