MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02780355

Type: Neutral
Formula: C₂₇H₂₁NO₅S

SMILES:

S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)c2c1cccc2)c1ccc(OC)cc
1

InChI:

InChI=1/C27H21NO5S/c1-33-18-11-13-19(14-12-18)34(31,32)28-24-16-23(27(30)22-9-5-4-8-21(22)24)26-20-7-3-2-6-17(20)10-15-25(26)29/h2-16,28-30H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.025 kcal/mol

Physical Properties
Molecular Weight: 471.533 g/mol	logS: -8.55534	SlogP: 5.8806	Reactive groups: 0

Topological Properties
Globularity: 0.221635	Sterimol/B1: 2.24579	Sterimol/B2: 3.04799	Sterimol/B3: 7.39218
Sterimol/B4: 10.2889	Sterimol/L: 16.1249

Surface and Volume Properties
Accessible surface: 686.104	Positive charged surface: 364.507	Negative charged surface: 306.003	Volume: 425.75
Hydrophobic surface: 553.425	Hydrophilic surface: 132.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.