MMsINC Database Search


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MMsINC code: MMs01347200

Type: Neutral
Formula: C₂₅H₁₉NO₆S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(Oc1cc2OC(=O)C=C(c2cc1)C)
=O

InChI:

InChI=1/C25H19NO6S/c1-16-13-24(27)32-23-15-19(9-10-21(16)23)31-25(28)18-6-4-7-20(14-18)33(29,30)26-12-11-17-5-2-3-8-22(17)26/h2-10,13-15H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.386 kcal/mol

Physical Properties
Molecular Weight: 461.494 g/mol	logS: -7.13675	SlogP: 3.97947	Reactive groups: 0

Topological Properties
Globularity: 0.0443212	Sterimol/B1: 4.14174	Sterimol/B2: 4.36896	Sterimol/B3: 5.05465
Sterimol/B4: 5.70362	Sterimol/L: 20.6445

Surface and Volume Properties
Accessible surface: 707.843	Positive charged surface: 374.084	Negative charged surface: 333.759	Volume: 404.25
Hydrophobic surface: 555.518	Hydrophilic surface: 152.325

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.