MMsINC Database Search


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MMsINC code: MMs01783517

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C=C2CCC)c1C)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-5-6-17-13-21(25)30-22-15(3)20(12-11-19(17)22)29-23(26)16(4)24-31(27,28)18-9-7-14(2)8-10-18/h7-13,16,24H,5-6H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3173 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -7.07192	SlogP: 3.67834	Reactive groups: 0

Topological Properties
Globularity: 0.0463909	Sterimol/B1: 2.64144	Sterimol/B2: 3.37651	Sterimol/B3: 5.86766
Sterimol/B4: 7.87893	Sterimol/L: 21.3369

Surface and Volume Properties
Accessible surface: 707.139	Positive charged surface: 396.682	Negative charged surface: 310.457	Volume: 406.25
Hydrophobic surface: 503.864	Hydrophilic surface: 203.275

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.