MMsINC Database Search


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MMsINC code: MMs01986521

Type: Neutral
Formula: C₁₅H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NCCCC)cc1

InChI:

InChI=1/C15H24N2O2S/c1-2-3-11-16-14-7-9-15(10-8-14)20(18,19)17-12-5-4-6-13-17/h7-10,16H,2-6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.98 kcal/mol

Physical Properties
Molecular Weight: 296.435 g/mol	logS: -2.89325	SlogP: 3.0732	Reactive groups: 0

Topological Properties
Globularity: 0.049618	Sterimol/B1: 2.91434	Sterimol/B2: 3.6133	Sterimol/B3: 5.00582
Sterimol/B4: 5.06017	Sterimol/L: 18.1082

Surface and Volume Properties
Accessible surface: 562.173	Positive charged surface: 394.884	Negative charged surface: 167.289	Volume: 294
Hydrophobic surface: 466.217	Hydrophilic surface: 95.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.