MMsINC Database Search


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

MMsINC code: MMs02972544

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S₃

SMILES:

s1c2c(nc1Sc1c(C)c(NS(=O)(=O)c3ccc(cc3)C)c(cc1O)C)cccc2

InChI:

InChI=1/C22H20N2O3S3/c1-13-8-10-16(11-9-13)30(26,27)24-20-14(2)12-18(25)21(15(20)3)29-22-23-17-6-4-5-7-19(17)28-22/h4-12,24-25H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4741 kcal/mol

Physical Properties
Molecular Weight: 456.611 g/mol	logS: -7.61174	SlogP: 5.87916	Reactive groups: 0

Topological Properties
Globularity: 0.122517	Sterimol/B1: 2.293	Sterimol/B2: 4.10236	Sterimol/B3: 5.45251
Sterimol/B4: 9.81561	Sterimol/L: 17.1194

Surface and Volume Properties
Accessible surface: 666.372	Positive charged surface: 349.833	Negative charged surface: 316.539	Volume: 401.75
Hydrophobic surface: 534.309	Hydrophilic surface: 132.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.