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MMsINC code: MMs02499342

Type: Ionized
Formula: C₁₆H₁₄N₃O₃S-

SMILES:

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

InChI:

InChI=1/C16H15N3O3S/c20-15(21)10-11-23-16(22)17-12-6-8-14(9-7-12)19-18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,22)(H,20,21)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7465 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -4.66582	SlogP: 3.5071	Reactive groups: 0

Topological Properties
Globularity: 0.0180225	Sterimol/B1: 3.02827	Sterimol/B2: 3.08478	Sterimol/B3: 3.47022
Sterimol/B4: 4.81754	Sterimol/L: 21.9732

Surface and Volume Properties
Accessible surface: 605.527	Positive charged surface: 306.974	Negative charged surface: 298.553	Volume: 300.625
Hydrophobic surface: 428.897	Hydrophilic surface: 176.63

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:

MMs02499341
NCID-ZINC05809545