MMsINC Database Search


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MMsINC code: MMs00915933

Type: Neutral
Formula: C₁₈H₂₁NO₆S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OCCC)=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C18H21NO6S/c1-4-11-25-18(20)13-5-7-14(8-6-13)19-26(21,22)17-12-15(23-2)9-10-16(17)24-3/h5-10,12,19H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7481 kcal/mol

Physical Properties
Molecular Weight: 379.433 g/mol	logS: -4.05819	SlogP: 3.0714	Reactive groups: 0

Topological Properties
Globularity: 0.105889	Sterimol/B1: 3.65552	Sterimol/B2: 5.18067	Sterimol/B3: 5.77264
Sterimol/B4: 5.91036	Sterimol/L: 17.1446

Surface and Volume Properties
Accessible surface: 638.072	Positive charged surface: 436.781	Negative charged surface: 201.291	Volume: 341.75
Hydrophobic surface: 488.115	Hydrophilic surface: 149.957

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.