MMsINC Database Search


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MMsINC code: MMs01238594

Type: Neutral
Formula: C₁₉H₂₃NO₃S₂

SMILES:

S(C)c1ccc(OC2CCCCC2NS(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C19H23NO3S2/c1-24-16-13-11-15(12-14-16)23-19-10-6-5-9-18(19)20-25(21,22)17-7-3-2-4-8-17/h2-4,7-8,11-14,18-20H,5-6,9-10H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6262 kcal/mol

Physical Properties
Molecular Weight: 377.529 g/mol	logS: -5.0449	SlogP: 4.077	Reactive groups: 0

Topological Properties
Globularity: 0.0677493	Sterimol/B1: 3.34983	Sterimol/B2: 4.03597	Sterimol/B3: 4.50865
Sterimol/B4: 6.44631	Sterimol/L: 19.0447

Surface and Volume Properties
Accessible surface: 614.231	Positive charged surface: 337.122	Negative charged surface: 277.11	Volume: 348.875
Hydrophobic surface: 500.44	Hydrophilic surface: 113.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.