MMsINC Database Search


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

MMsINC code: MMs02632099

Type: Ionized
Formula: C₁₇H₁₅N₂O₂S-

SMILES:

S(C(C(=O)[O-])C)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H16N2O2S/c1-12(16(20)21)22-17-18-14-9-5-6-10-15(14)19(17)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7466 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -5.67313	SlogP: 2.5815	Reactive groups: 0

Topological Properties
Globularity: 0.129138	Sterimol/B1: 3.32277	Sterimol/B2: 3.77934	Sterimol/B3: 5.28334
Sterimol/B4: 6.54386	Sterimol/L: 13.1117

Surface and Volume Properties
Accessible surface: 526.904	Positive charged surface: 273.744	Negative charged surface: 253.16	Volume: 297.625
Hydrophobic surface: 386.82	Hydrophilic surface: 140.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02632098
PUBCHEM-ZINC00084760