MMsINC Database Search


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MMsINC code: MMs01783208

Type: Neutral
Formula: C₂₄H₂₇NO₆S

SMILES:

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

InChI:

InChI=1/C24H27NO6S/c1-16-8-10-19(11-9-16)32(28,29)25-14-6-4-5-7-22(26)30-21-13-12-20-17(2)15-23(27)31-24(20)18(21)3/h8-13,15,25H,4-7,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7601 kcal/mol

Physical Properties
Molecular Weight: 457.547 g/mol	logS: -6.2015	SlogP: 4.07004	Reactive groups: 0

Topological Properties
Globularity: 0.0349496	Sterimol/B1: 2.25224	Sterimol/B2: 2.9702	Sterimol/B3: 5.01375
Sterimol/B4: 7.37853	Sterimol/L: 23.6204

Surface and Volume Properties
Accessible surface: 768.181	Positive charged surface: 457.872	Negative charged surface: 310.309	Volume: 424.875
Hydrophobic surface: 599.543	Hydrophilic surface: 168.638

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