MMsINC Database Search


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MMsINC code: MMs01785917

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

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

InChI:

InChI=1/C23H25NO6S/c1-13(2)21(24-31(27,28)17-8-6-14(3)7-9-17)23(26)29-19-11-10-18-15(4)12-20(25)30-22(18)16(19)5/h6-13,21,24H,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2268 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -6.44502	SlogP: 3.53424	Reactive groups: 0

Topological Properties
Globularity: 0.0549441	Sterimol/B1: 2.45291	Sterimol/B2: 3.78315	Sterimol/B3: 6.4875
Sterimol/B4: 7.53467	Sterimol/L: 19.1888

Surface and Volume Properties
Accessible surface: 678.935	Positive charged surface: 374.988	Negative charged surface: 303.947	Volume: 407.125
Hydrophobic surface: 507.767	Hydrophilic surface: 171.168

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.