MMsINC Database Search


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MMsINC code: MMs01288161

Type: Neutral
Formula: C₁₈H₁₆ClNO₃S

SMILES:

Clc1ccc(OCCNS(=O)(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C18H16ClNO3S/c19-16-6-8-17(9-7-16)23-12-11-20-24(21,22)18-10-5-14-3-1-2-4-15(14)13-18/h1-10,13,20H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0232 kcal/mol

Physical Properties
Molecular Weight: 361.849 g/mol	logS: -5.67975	SlogP: 3.8505	Reactive groups: 0

Topological Properties
Globularity: 0.0754573	Sterimol/B1: 2.92236	Sterimol/B2: 3.11297	Sterimol/B3: 5.75879
Sterimol/B4: 7.02509	Sterimol/L: 18.208

Surface and Volume Properties
Accessible surface: 606.659	Positive charged surface: 282.415	Negative charged surface: 313.173	Volume: 317.5
Hydrophobic surface: 524.223	Hydrophilic surface: 82.436

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.