MMsINC Database Search


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MMsINC code: MMs01782584

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(CCC)C(Oc1cc2OC(=O)C=C(c2cc1)CC)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-4-6-20(24-31(27,28)18-10-7-15(3)8-11-18)23(26)29-17-9-12-19-16(5-2)13-22(25)30-21(19)14-17/h7-14,20,24H,4-6H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7454 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -7.11322	SlogP: 3.76002	Reactive groups: 0

Topological Properties
Globularity: 0.0730843	Sterimol/B1: 1.97361	Sterimol/B2: 3.47417	Sterimol/B3: 4.58099
Sterimol/B4: 12.0666	Sterimol/L: 15.7361

Surface and Volume Properties
Accessible surface: 710.144	Positive charged surface: 410.83	Negative charged surface: 299.314	Volume: 407.75
Hydrophobic surface: 507.793	Hydrophilic surface: 202.351

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.