MMsINC Database Search


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

MMsINC code: MMs02982696

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc2c(nc(cc2C(O)=O)-c2cccnc2)cc1

InChI:

InChI=1/C21H21N3O4S/c25-21(26)18-13-20(15-6-5-9-22-14-15)23-19-8-7-16(12-17(18)19)29(27,28)24-10-3-1-2-4-11-24/h5-9,12-14H,1-4,10-11H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9795 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.94934	SlogP: 3.5597	Reactive groups: 0

Topological Properties
Globularity: 0.0381278	Sterimol/B1: 2.70059	Sterimol/B2: 2.93722	Sterimol/B3: 4.56833
Sterimol/B4: 7.95848	Sterimol/L: 19.0524

Surface and Volume Properties
Accessible surface: 628.895	Positive charged surface: 395.178	Negative charged surface: 222.646	Volume: 365.25
Hydrophobic surface: 461.329	Hydrophilic surface: 167.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs02982697
PUBCHEM-ZINC03029135