MMsINC Database Search


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

MMsINC code: MMs01010441

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=C2C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C23H23N3O3S/c1-15-7-8-18(21-14-26-11-5-6-16(2)23(26)24-21)13-20(15)25-30(27,28)19-9-10-22(29-4)17(3)12-19/h5-14,25H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9617 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -5.06101	SlogP: 4.86394	Reactive groups: 0

Topological Properties
Globularity: 0.182482	Sterimol/B1: 2.99352	Sterimol/B2: 4.04189	Sterimol/B3: 6.51594
Sterimol/B4: 7.93839	Sterimol/L: 16.0218

Surface and Volume Properties
Accessible surface: 676.729	Positive charged surface: 399.023	Negative charged surface: 277.705	Volume: 395.75
Hydrophobic surface: 580.856	Hydrophilic surface: 95.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.