MMsINC Database Search


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MMsINC code: MMs00171817

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(O)=O)cccc2)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H19NO6S/c1-24-16-8-7-14(10-17(16)25-2)26(22,23)19-11-13-6-4-3-5-12(13)9-15(19)18(20)21/h3-8,10,15H,9,11H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.734 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -3.34681	SlogP: 2.17037	Reactive groups: 0

Topological Properties
Globularity: 0.350992	Sterimol/B1: 2.53376	Sterimol/B2: 5.88772	Sterimol/B3: 5.91199
Sterimol/B4: 7.27441	Sterimol/L: 12.5963

Surface and Volume Properties
Accessible surface: 571.705	Positive charged surface: 380.553	Negative charged surface: 191.152	Volume: 327.875
Hydrophobic surface: 432.942	Hydrophilic surface: 138.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00171818
ASINEX-ZINC00804403