MMsINC Database Search


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MMsINC code: MMs01009586

Type: Neutral
Formula: C₂₀H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCC(Oc2ccc(OC)cc2)CC1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H25NO6S/c1-24-15-4-6-16(7-5-15)27-17-10-12-21(13-11-17)28(22,23)18-8-9-19(25-2)20(14-18)26-3/h4-9,14,17H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2188 kcal/mol

Physical Properties
Molecular Weight: 407.487 g/mol	logS: -3.84668	SlogP: 2.9445	Reactive groups: 0

Topological Properties
Globularity: 0.122854	Sterimol/B1: 4.38947	Sterimol/B2: 5.11727	Sterimol/B3: 5.37686
Sterimol/B4: 5.79072	Sterimol/L: 17.8743

Surface and Volume Properties
Accessible surface: 656.736	Positive charged surface: 473.902	Negative charged surface: 182.833	Volume: 374.125
Hydrophobic surface: 566.532	Hydrophilic surface: 90.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.