MMsINC Database Search


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MMsINC code: MMs01238595

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)=57.46 kcal/mol

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

Topological Properties
Globularity: 0.0597567	Sterimol/B1: 3.46918	Sterimol/B2: 3.58639	Sterimol/B3: 3.82688
Sterimol/B4: 6.99784	Sterimol/L: 19.0478

Surface and Volume Properties
Accessible surface: 620.592	Positive charged surface: 340.813	Negative charged surface: 279.779	Volume: 349.75
Hydrophobic surface: 497.345	Hydrophilic surface: 123.247

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.