MMsINC Database Search


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MMsINC code: MMs01795638

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(CCC)C(Oc1ccc2c(OC(=O)C=C2C)c1C)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-5-6-19(24-31(27,28)17-9-7-14(2)8-10-17)23(26)29-20-12-11-18-15(3)13-21(25)30-22(18)16(20)4/h7-13,19,24H,5-6H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9377 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -6.75847	SlogP: 3.67834	Reactive groups: 0

Topological Properties
Globularity: 0.0628123	Sterimol/B1: 2.30345	Sterimol/B2: 2.74509	Sterimol/B3: 6.46595
Sterimol/B4: 9.25758	Sterimol/L: 19.1557

Surface and Volume Properties
Accessible surface: 700.518	Positive charged surface: 400.829	Negative charged surface: 299.689	Volume: 408.125
Hydrophobic surface: 528.073	Hydrophilic surface: 172.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.