MMsINC Database Search


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MMsINC code: MMs01420193

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

S(CC(=O)c1[nH]ccc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C14H13N3OS/c1-9-4-5-10-12(7-9)17-14(16-10)19-8-13(18)11-3-2-6-15-11/h2-7,15H,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0718 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -4.59703	SlogP: 3.17442	Reactive groups: 0

Topological Properties
Globularity: 0.00534787	Sterimol/B1: 2.31046	Sterimol/B2: 2.37731	Sterimol/B3: 2.51223
Sterimol/B4: 6.69455	Sterimol/L: 16.6363

Surface and Volume Properties
Accessible surface: 515.301	Positive charged surface: 279.662	Negative charged surface: 235.639	Volume: 252.875
Hydrophobic surface: 342.042	Hydrophilic surface: 173.259

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.