MMsINC Database Search


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MMsINC code: MMs00071667

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S₂

SMILES:

S(C1CCCCC1NS(=O)(=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C17H20N2O2S2/c20-23(21,14-8-2-1-3-9-14)19-15-10-4-5-11-16(15)22-17-12-6-7-13-18-17/h1-3,6-9,12-13,15-16,19H,4-5,10-11H2/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7143 kcal/mol

Physical Properties
Molecular Weight: 348.491 g/mol	logS: -4.04764	SlogP: 3.4634	Reactive groups: 0

Topological Properties
Globularity: 0.1361	Sterimol/B1: 2.77977	Sterimol/B2: 3.37626	Sterimol/B3: 4.82641
Sterimol/B4: 9.19158	Sterimol/L: 13.2569

Surface and Volume Properties
Accessible surface: 557.461	Positive charged surface: 335.986	Negative charged surface: 221.475	Volume: 320.375
Hydrophobic surface: 475.008	Hydrophilic surface: 82.453

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.