MMsINC Database Search


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MMsINC code: MMs01130596

Type: Neutral
Formula: C₂₀H₂₅NO₆S

SMILES:

S(Oc1cc(ccc1)CN(C(=O)c1cc(OC)cc(OC)c1)C(C)C)(=O)(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=287.797 kcal/mol

Physical Properties
Molecular Weight: 407.487 g/mol	logS: -4.22157	SlogP: 3.3594	Reactive groups: 0

Topological Properties
Globularity: 0.167998	Sterimol/B1: 2.28247	Sterimol/B2: 3.56645	Sterimol/B3: 6.32726
Sterimol/B4: 8.20661	Sterimol/L: 16.2335

Surface and Volume Properties
Accessible surface: 632.956	Positive charged surface: 407.942	Negative charged surface: 225.014	Volume: 368.625
Hydrophobic surface: 470.094	Hydrophilic surface: 162.862

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.