MMsINC Database Search


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MMsINC code: MMs02115529

Type: Neutral
Formula: C₁₁H₁₁N₃OS

SMILES:

S(CC=1N=C(NC(=O)C=1)c1ncccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1532 kcal/mol

Physical Properties
Molecular Weight: 233.295 g/mol	logS: -2.61996	SlogP: 1.2049	Reactive groups: 0

Topological Properties
Globularity: 0.0235723	Sterimol/B1: 2.6654	Sterimol/B2: 2.8567	Sterimol/B3: 3.32612
Sterimol/B4: 7.53077	Sterimol/L: 13.8502

Surface and Volume Properties
Accessible surface: 452.993	Positive charged surface: 271.664	Negative charged surface: 181.329	Volume: 215.875
Hydrophobic surface: 309.64	Hydrophilic surface: 143.353

Pharmacophoric Properties
Hydrogen bond donors: 1	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.