MMsINC Database Search


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MMsINC code: MMs02552351

Type: Neutral
Formula: C₁₆H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)C1CCNCC1)c1ccccc1

InChI:

InChI=1/C16H24N2O2S/c19-21(20,16-4-2-1-3-5-16)18-12-8-15(9-13-18)14-6-10-17-11-7-14/h1-5,14-15,17H,6-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8293 kcal/mol

Physical Properties
Molecular Weight: 308.446 g/mol	logS: -2.3228	SlogP: 2.0869	Reactive groups: 0

Topological Properties
Globularity: 0.0626573	Sterimol/B1: 2.12845	Sterimol/B2: 3.62432	Sterimol/B3: 3.62606
Sterimol/B4: 5.16931	Sterimol/L: 16.3185

Surface and Volume Properties
Accessible surface: 534.3	Positive charged surface: 372.671	Negative charged surface: 161.63	Volume: 301
Hydrophobic surface: 451.7	Hydrophilic surface: 82.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02552352
OAKWOOD-ZINC04298808