MMsINC Database Search


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MMsINC code: MMs00079203

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C13H18N2O4S/c1-14-4-6-15(7-5-14)20(16,17)11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10H,4-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7798 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -1.59477	SlogP: 0.3939	Reactive groups: 0

Topological Properties
Globularity: 0.177149	Sterimol/B1: 2.17073	Sterimol/B2: 3.23773	Sterimol/B3: 5.04051
Sterimol/B4: 7.57365	Sterimol/L: 13.0212

Surface and Volume Properties
Accessible surface: 487.82	Positive charged surface: 377.228	Negative charged surface: 110.592	Volume: 264.625
Hydrophobic surface: 408.178	Hydrophilic surface: 79.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00079204
ASINEX-ZINC00125879