MMsINC Database Search


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MMsINC code: MMs00612194

Type: Ionized
Formula: C₁₄H₁₄N₃O₂S-

SMILES:

S(CC(=O)[O-])c1nnc(n1CC=C)-c1cc(ccc1)C

InChI:

InChI=1/C14H15N3O2S/c1-3-7-17-13(11-6-4-5-10(2)8-11)15-16-14(17)20-9-12(18)19/h3-6,8H,1,7,9H2,2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8936 kcal/mol

Physical Properties
Molecular Weight: 288.351 g/mol	logS: -5.41263	SlogP: 1.54792	Reactive groups: 0

Topological Properties
Globularity: 0.0771807	Sterimol/B1: 2.53048	Sterimol/B2: 2.53256	Sterimol/B3: 4.22465
Sterimol/B4: 7.3191	Sterimol/L: 15.7965

Surface and Volume Properties
Accessible surface: 523.446	Positive charged surface: 265.527	Negative charged surface: 257.919	Volume: 270.75
Hydrophobic surface: 312.353	Hydrophilic surface: 211.093

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:

MMs00612193
CHEMBRIDGE-ZINC00406027