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MMsINC code: MMs03916742

Type: Neutral
Formula: C₂₅H₂₂N₃O₃S-

SMILES:

S=C=Nc1cc(C2=C3C=CC(N(C)C)=C[C-]3Oc3c2ccc(N(C)C)c3)c(cc1)C(O
)=O

InChI:

InChI=1/C25H22N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3,(H,29,30)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.177 kcal/mol

Physical Properties
Molecular Weight: 444.535 g/mol	logS: -6.03642	SlogP: 4.74398	Reactive groups: 1

Topological Properties
Globularity: 0.132377	Sterimol/B1: 3.36348	Sterimol/B2: 3.37269	Sterimol/B3: 6.78501
Sterimol/B4: 11.6158	Sterimol/L: 15.7504

Surface and Volume Properties
Accessible surface: 715.243	Positive charged surface: 481.491	Negative charged surface: 233.752	Volume: 418.375
Hydrophobic surface: 498.537	Hydrophilic surface: 216.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	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

MMs03916743
SIAL-ZINC04523132