MMsINC Database Search


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

MMsINC code: MMs00495488

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(CC(=O)Nc1cc(O)ccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H13N3O2S/c19-11-5-3-4-10(8-11)16-14(20)9-21-15-17-12-6-1-2-7-13(12)18-15/h1-8,19H,9H2,(H,16,20)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7536 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -5.0622	SlogP: 2.9993	Reactive groups: 0

Topological Properties
Globularity: 0.00825843	Sterimol/B1: 2.62725	Sterimol/B2: 2.66585	Sterimol/B3: 3.82329
Sterimol/B4: 4.11547	Sterimol/L: 18.5295

Surface and Volume Properties
Accessible surface: 549.627	Positive charged surface: 313.673	Negative charged surface: 235.954	Volume: 269.75
Hydrophobic surface: 365.122	Hydrophilic surface: 184.505

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.