MMsINC Database Search


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

MMsINC code: MMs03124428

Type: Neutral
Formula: C₂₃H₁₅N₃O₃S

SMILES:

S(CC(=O)Nc1cc2c(cc1)C(=O)c1c(cccc1)C2=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H15N3O3S/c27-20(12-30-23-25-18-7-3-4-8-19(18)26-23)24-13-9-10-16-17(11-13)22(29)15-6-2-1-5-14(15)21(16)28/h1-11H,12H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.826 kcal/mol

Physical Properties
Molecular Weight: 413.457 g/mol	logS: -7.92427	SlogP: 4.0691	Reactive groups: 0

Topological Properties
Globularity: 0.0061728	Sterimol/B1: 2.58666	Sterimol/B2: 2.71997	Sterimol/B3: 3.58459
Sterimol/B4: 6.00965	Sterimol/L: 22.6315

Surface and Volume Properties
Accessible surface: 663.958	Positive charged surface: 346.88	Negative charged surface: 317.079	Volume: 363.875
Hydrophobic surface: 461.662	Hydrophilic surface: 202.296

Pharmacophoric Properties
Hydrogen bond donors: 3	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.