MMsINC Database Search


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MMsINC code: MMs00078154

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S₂

SMILES:

s1cccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1

InChI:

InChI=1/C15H18N2O2S2/c18-21(19,15-6-2-1-3-7-15)17-10-8-16(9-11-17)13-14-5-4-12-20-14/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.166 kcal/mol

Physical Properties
Molecular Weight: 322.453 g/mol	logS: -2.91974	SlogP: 2.521	Reactive groups: 0

Topological Properties
Globularity: 0.0976586	Sterimol/B1: 2.6595	Sterimol/B2: 3.222	Sterimol/B3: 5.40587
Sterimol/B4: 5.50409	Sterimol/L: 15.3769

Surface and Volume Properties
Accessible surface: 541.254	Positive charged surface: 306.411	Negative charged surface: 234.842	Volume: 292
Hydrophobic surface: 480.296	Hydrophilic surface: 60.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00078155
ASINEX-ZINC00120034