MMsINC Database Search


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

MMsINC code: MMs01252278

Type: Tautomer
Formula: C₁₄H₁₂N₂O₃S

SMILES:

s1c2c(CCC2)c(C(O)=O)c1NC(=O)c1cccnc1

InChI:

InChI=1/C14H12N2O3S/c17-12(8-3-2-6-15-7-8)16-13-11(14(18)19)9-4-1-5-10(9)20-13/h2-3,6-7H,1,4-5H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0611 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -2.60473	SlogP: 2.58224	Reactive groups: 0

Topological Properties
Globularity: 0.0184148	Sterimol/B1: 2.73695	Sterimol/B2: 2.99865	Sterimol/B3: 3.12807
Sterimol/B4: 6.23967	Sterimol/L: 15.9027

Surface and Volume Properties
Accessible surface: 494.35	Positive charged surface: 316.525	Negative charged surface: 177.825	Volume: 251.75
Hydrophobic surface: 361.49	Hydrophilic surface: 132.86

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs01252277
ENAMINE-ZINC02608271