MMsINC Database Search


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MMsINC code: MMs00139747

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H22N2O4S/c1-4-15-7-9-16(10-8-15)21(17,18)12-5-6-13(19-2)14(11-12)20-3/h5-6,11H,4,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3445 kcal/mol

Physical Properties
Molecular Weight: 314.406 g/mol	logS: -1.77314	SlogP: 1.03	Reactive groups: 0

Topological Properties
Globularity: 0.0763286	Sterimol/B1: 2.48443	Sterimol/B2: 3.1676	Sterimol/B3: 5.74895
Sterimol/B4: 6.36014	Sterimol/L: 16.3688

Surface and Volume Properties
Accessible surface: 549.673	Positive charged surface: 426.441	Negative charged surface: 123.232	Volume: 291.75
Hydrophobic surface: 453.165	Hydrophilic surface: 96.508

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

MMs00139748
ASINEX-ZINC00562874