MMsINC Database Search


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MMsINC code: MMs01129144

Type: Neutral
Formula: C₂₀H₂₅NO₇S

SMILES:

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

InChI:

InChI=1/C20H25NO7S/c1-25-9-8-21(14-15-6-5-7-17(10-15)28-29(4,23)24)20(22)16-11-18(26-2)13-19(12-16)27-3/h5-7,10-13H,8-9,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.611 kcal/mol

Physical Properties
Molecular Weight: 423.486 g/mol	logS: -3.70979	SlogP: 2.5974	Reactive groups: 0

Topological Properties
Globularity: 0.136973	Sterimol/B1: 2.16419	Sterimol/B2: 4.37333	Sterimol/B3: 5.22065
Sterimol/B4: 8.34865	Sterimol/L: 17.9885

Surface and Volume Properties
Accessible surface: 673.466	Positive charged surface: 470.884	Negative charged surface: 202.582	Volume: 383
Hydrophobic surface: 543.887	Hydrophilic surface: 129.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.