MMsINC Database Search


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

MMsINC code: MMs00330346

Type: Neutral
Formula: C₂₃H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1cc2c(nc1O)cccc2)Cc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O3S/c1-17-8-10-21(11-9-17)30(28,29)26(15-18-5-4-12-24-14-18)16-20-13-19-6-2-3-7-22(19)25-23(20)27/h2-14H,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3699 kcal/mol

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -4.58787	SlogP: 4.56772	Reactive groups: 0

Topological Properties
Globularity: 0.116722	Sterimol/B1: 3.18918	Sterimol/B2: 4.58745	Sterimol/B3: 5.88513
Sterimol/B4: 8.11403	Sterimol/L: 15.4664

Surface and Volume Properties
Accessible surface: 635.456	Positive charged surface: 364.379	Negative charged surface: 266.894	Volume: 387.5
Hydrophobic surface: 523.472	Hydrophilic surface: 111.984

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.