MMsINC Database Search


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

MMsINC code: MMs03698788

Type: Neutral
Formula: C₂₀H₂₀N₃O₃S+

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)c1[n+](cc[nH]1)C

InChI:

InChI=1/C20H19N3O3S/c1-14-12-15-6-3-4-9-18(15)23(14)27(25,26)17-8-5-7-16(13-17)19(24)20-21-10-11-22(20)2/h3-11,13-14H,12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.744 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -4.01185	SlogP: 2.56927	Reactive groups: 0

Topological Properties
Globularity: 0.0891356	Sterimol/B1: 2.46704	Sterimol/B2: 3.03848	Sterimol/B3: 5.10989
Sterimol/B4: 8.75757	Sterimol/L: 16.3256

Surface and Volume Properties
Accessible surface: 595.22	Positive charged surface: 385.627	Negative charged surface: 209.593	Volume: 348.25
Hydrophobic surface: 427.449	Hydrophilic surface: 167.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.