MMsINC Database Search


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MMsINC code: MMs01812989

Type: Neutral
Formula: C₂₄H₂₇NO₆S

SMILES:

S(=O)(=O)(NC(C(C)C)C(Oc1cc2OC(=O)C=C(c2cc1CC)C)=O)c1ccc(cc1)
C

InChI:

InChI=1/C24H27NO6S/c1-6-17-12-19-16(5)11-22(26)30-21(19)13-20(17)31-24(27)23(14(2)3)25-32(28,29)18-9-7-15(4)8-10-18/h7-14,23,25H,6H2,1-5H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4285 kcal/mol

Physical Properties
Molecular Weight: 457.547 g/mol	logS: -6.96024	SlogP: 3.78819	Reactive groups: 0

Topological Properties
Globularity: 0.0772718	Sterimol/B1: 2.28673	Sterimol/B2: 2.90847	Sterimol/B3: 7.07111
Sterimol/B4: 8.96389	Sterimol/L: 19.2658

Surface and Volume Properties
Accessible surface: 711.507	Positive charged surface: 396.216	Negative charged surface: 315.291	Volume: 424.5
Hydrophobic surface: 509.892	Hydrophilic surface: 201.615

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.