MMsINC Database Search


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MMsINC code: MMs02021794

Type: Neutral
Formula: C₁₂H₂₀N₂O₃S₂

SMILES:

s1cccc1C(N1CCOCC1)C(NS(=O)(=O)C)C

InChI:

InChI=1/C12H20N2O3S2/c1-10(13-19(2,15)16)12(11-4-3-9-18-11)14-5-7-17-8-6-14/h3-4,9-10,12-13H,5-8H2,1-2H3/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0453 kcal/mol

Physical Properties
Molecular Weight: 304.435 g/mol	logS: -1.49015	SlogP: 1.1546	Reactive groups: 0

Topological Properties
Globularity: 0.179223	Sterimol/B1: 2.30556	Sterimol/B2: 4.294	Sterimol/B3: 5.14863
Sterimol/B4: 6.96491	Sterimol/L: 12.7078

Surface and Volume Properties
Accessible surface: 490.676	Positive charged surface: 300.656	Negative charged surface: 190.02	Volume: 269.25
Hydrophobic surface: 383.525	Hydrophilic surface: 107.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02021795
IFLAB-ZINC04139510