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MMsINC code: MMs02510104

Type: Ionized
Formula: C₁₇H₁₆N₃O₃S-

SMILES:

S(CCCC(=O)[O-])C(=O)Nc1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C17H17N3O3S/c21-16(22)7-4-12-24-17(23)18-13-8-10-15(11-9-13)20-19-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12H2,(H,18,23)(H,21,22)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.797 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -4.86759	SlogP: 3.8972	Reactive groups: 0

Topological Properties
Globularity: 0.0159741	Sterimol/B1: 3.00666	Sterimol/B2: 3.05906	Sterimol/B3: 3.08907
Sterimol/B4: 4.92311	Sterimol/L: 23.0683

Surface and Volume Properties
Accessible surface: 631.17	Positive charged surface: 333.122	Negative charged surface: 298.048	Volume: 318.625
Hydrophobic surface: 454.53	Hydrophilic surface: 176.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02510103
NCID-ZINC05887550