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MMsINC code: MMs02273196

Type: Ionized
Formula: C₁₄H₁₄N₃O₃S-

SMILES:

S(CCC(NC(=O)c1nc2c(nc1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C14H15N3O3S/c1-21-7-6-11(14(19)20)17-13(18)12-8-15-9-4-2-3-5-10(9)16-12/h2-5,8,11H,6-7H2,1H3,(H,17,18)(H,19,20)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2413 kcal/mol

Physical Properties
Molecular Weight: 304.35 g/mol	logS: -2.43307	SlogP: 0.2312	Reactive groups: 0

Topological Properties
Globularity: 0.0737544	Sterimol/B1: 2.05986	Sterimol/B2: 2.7022	Sterimol/B3: 4.51586
Sterimol/B4: 8.12866	Sterimol/L: 15.4689

Surface and Volume Properties
Accessible surface: 540.216	Positive charged surface: 294.576	Negative charged surface: 245.64	Volume: 273.25
Hydrophobic surface: 340.083	Hydrophilic surface: 200.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02273195
NCID-ZINC01626857