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MMsINC code: MMs01529277

Type: Ionized
Formula: C₁₄H₁₄N₃O₂S-

SMILES:

S(CC(=O)[O-])c1nnc(n1Cc1ccccc1)C1CC1

InChI:

InChI=1/C14H15N3O2S/c18-12(19)9-20-14-16-15-13(11-6-7-11)17(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6177 kcal/mol

Physical Properties
Molecular Weight: 288.351 g/mol	logS: -3.81851	SlogP: 1.3122	Reactive groups: 0

Topological Properties
Globularity: 0.106008	Sterimol/B1: 2.32526	Sterimol/B2: 2.43947	Sterimol/B3: 4.08948
Sterimol/B4: 9.04085	Sterimol/L: 13.6632

Surface and Volume Properties
Accessible surface: 508.646	Positive charged surface: 255.607	Negative charged surface: 253.04	Volume: 269
Hydrophobic surface: 311.414	Hydrophilic surface: 197.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01529276
ENAMINE-ZINC03888212