MMsINC Database Search


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MMsINC code: MMs00236716

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

S(CC(=O)C)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H13N3OS/c1-10(19)9-20-15-11(5-4-8-16-15)14-17-12-6-2-3-7-13(12)18-14/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2103 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -4.90347	SlogP: 3.306	Reactive groups: 1

Topological Properties
Globularity: 0.00769126	Sterimol/B1: 2.37489	Sterimol/B2: 2.37529	Sterimol/B3: 2.56773
Sterimol/B4: 8.89253	Sterimol/L: 14.8993

Surface and Volume Properties
Accessible surface: 512.133	Positive charged surface: 320.186	Negative charged surface: 191.947	Volume: 266.875
Hydrophobic surface: 417.751	Hydrophilic surface: 94.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.