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MMsINC code: MMs00554598

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S\1\C(=C\c2c3c(n(c2)CC(O)=O)cccc3)\C(=O)N(C)/C/1=N\C

InChI:

InChI=1/C16H15N3O3S/c1-17-16-18(2)15(22)13(23-16)7-10-8-19(9-14(20)21)12-6-4-3-5-11(10)12/h3-8H,9H2,1-2H3,(H,20,21)/b13-7-,17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.062 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.25919	SlogP: 2.5242	Reactive groups: 0

Topological Properties
Globularity: 0.0259309	Sterimol/B1: 2.94512	Sterimol/B2: 3.25755	Sterimol/B3: 4.50593
Sterimol/B4: 6.6752	Sterimol/L: 15.429

Surface and Volume Properties
Accessible surface: 546.251	Positive charged surface: 324.392	Negative charged surface: 215.919	Volume: 292.25
Hydrophobic surface: 352.148	Hydrophilic surface: 194.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00554599
CHEMBLOCK-ZINC04498957