MMsINC Database Search


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

MMsINC code: MMs01941055

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S₂

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CC(=O)NCCc2c3c([nH]c2)cccc3)C1=O

InChI:

InChI=1/C20H17N3O3S2/c24-18(21-8-7-13-11-22-16-6-2-1-5-15(13)16)12-23-19(25)17(28-20(23)26)10-14-4-3-9-27-14/h1-6,9-11,22H,7-8,12H2,(H,21,24)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4811 kcal/mol

Physical Properties
Molecular Weight: 411.506 g/mol	logS: -5.08318	SlogP: 3.62457	Reactive groups: 0

Topological Properties
Globularity: 0.0691759	Sterimol/B1: 2.38627	Sterimol/B2: 3.8975	Sterimol/B3: 5.03041
Sterimol/B4: 6.22347	Sterimol/L: 20.4536

Surface and Volume Properties
Accessible surface: 674.793	Positive charged surface: 345.402	Negative charged surface: 324.672	Volume: 363
Hydrophobic surface: 472.314	Hydrophilic surface: 202.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.