MMsINC Database Search


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MMsINC code: MMs00272141

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccc(OCCCC)cc1

InChI:

InChI=1/C15H24N2O3S/c1-3-4-13-20-14-5-7-15(8-6-14)21(18,19)17-11-9-16(2)10-12-17/h5-8H,3-4,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0349 kcal/mol

Physical Properties
Molecular Weight: 312.434 g/mol	logS: -2.43975	SlogP: 1.8016	Reactive groups: 0

Topological Properties
Globularity: 0.0473715	Sterimol/B1: 2.80327	Sterimol/B2: 3.15841	Sterimol/B3: 5.18447
Sterimol/B4: 5.2625	Sterimol/L: 18.8252

Surface and Volume Properties
Accessible surface: 575.177	Positive charged surface: 425.213	Negative charged surface: 149.964	Volume: 302
Hydrophobic surface: 489.535	Hydrophilic surface: 85.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00272142
ASINEX-ZINC02472403