MMsINC Database Search


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MMsINC code: MMs00888958

Type: Neutral
Formula: C₁₁H₁₁N₃OS

SMILES:

s1cccc1NC(=O)Nc1ncccc1C

InChI:

InChI=1/C11H11N3OS/c1-8-4-2-6-12-10(8)14-11(15)13-9-5-3-7-16-9/h2-7H,1H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1454 kcal/mol

Physical Properties
Molecular Weight: 233.295 g/mol	logS: -2.43065	SlogP: 3.09552	Reactive groups: 0

Topological Properties
Globularity: 0.00465731	Sterimol/B1: 1.969	Sterimol/B2: 2.18038	Sterimol/B3: 2.51198
Sterimol/B4: 6.77105	Sterimol/L: 14.3742

Surface and Volume Properties
Accessible surface: 441.902	Positive charged surface: 261.531	Negative charged surface: 180.371	Volume: 213.75
Hydrophobic surface: 374.441	Hydrophilic surface: 67.461

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