MMsINC Database Search


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MMsINC code: MMs01256187

Type: Neutral
Formula: C₁₃H₁₁N₃OS

SMILES:

s1ccc(C)c1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H11N3OS/c1-8-6-7-18-11(8)12(17)16-13-14-9-4-2-3-5-10(9)15-13/h2-7H,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0943 kcal/mol

Physical Properties
Molecular Weight: 257.317 g/mol	logS: -4.34345	SlogP: 3.18512	Reactive groups: 0

Topological Properties
Globularity: 0.00361407	Sterimol/B1: 2.06404	Sterimol/B2: 2.18144	Sterimol/B3: 2.51202
Sterimol/B4: 6.20341	Sterimol/L: 15.4187

Surface and Volume Properties
Accessible surface: 466.867	Positive charged surface: 241.428	Negative charged surface: 225.439	Volume: 232.375
Hydrophobic surface: 380.256	Hydrophilic surface: 86.611

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.