MMsINC Database Search


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MMsINC code: MMs01511773

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(Oc1cc2OC(=O)C=C(c2cc1)C)=O

InChI:

InChI=1/C21H21NO6S/c1-4-22(5-2)29(25,26)17-8-6-7-15(12-17)21(24)27-16-9-10-18-14(3)11-20(23)28-19(18)13-16/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6565 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -5.78344	SlogP: 3.2586	Reactive groups: 0

Topological Properties
Globularity: 0.04005	Sterimol/B1: 2.50347	Sterimol/B2: 2.92868	Sterimol/B3: 4.78412
Sterimol/B4: 7.40718	Sterimol/L: 19.8921

Surface and Volume Properties
Accessible surface: 665.66	Positive charged surface: 367.738	Negative charged surface: 297.922	Volume: 373.125
Hydrophobic surface: 478.713	Hydrophilic surface: 186.947

Pharmacophoric Properties
Hydrogen bond donors: 0	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.