MMsINC Database Search


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MMsINC code: MMs01946923

Type: Neutral
Formula: C₂₀H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCc2c(cc(OC)c(OC)c2)C1C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H25NO6S/c1-13-16-12-20(27-5)18(25-3)10-14(16)8-9-21(13)28(22,23)15-6-7-17(24-2)19(11-15)26-4/h6-7,10-13H,8-9H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.482 kcal/mol

Physical Properties
Molecular Weight: 407.487 g/mol	logS: -3.77894	SlogP: 3.12447	Reactive groups: 0

Topological Properties
Globularity: 0.384323	Sterimol/B1: 2.39209	Sterimol/B2: 3.54273	Sterimol/B3: 7.2896
Sterimol/B4: 8.96059	Sterimol/L: 13.9814

Surface and Volume Properties
Accessible surface: 642.417	Positive charged surface: 493.624	Negative charged surface: 148.793	Volume: 373.625
Hydrophobic surface: 535.29	Hydrophilic surface: 107.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.