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MMsINC code: MMs01381714

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)CNCC1Oc2c(OC1)cccc2

InChI:

InChI=1/C18H22N2O4S/c1-20(2)25(21,22)16-7-5-6-14(10-16)11-19-12-15-13-23-17-8-3-4-9-18(17)24-15/h3-10,15,19H,11-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6529 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.08288	SlogP: 2.1329	Reactive groups: 0

Topological Properties
Globularity: 0.0581271	Sterimol/B1: 2.86352	Sterimol/B2: 3.50278	Sterimol/B3: 4.67086
Sterimol/B4: 6.55537	Sterimol/L: 18.9543

Surface and Volume Properties
Accessible surface: 635.609	Positive charged surface: 436.423	Negative charged surface: 199.186	Volume: 337.125
Hydrophobic surface: 548.143	Hydrophilic surface: 87.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01381715
ENAMINE-ZINC03338889