MMsINC Database Search


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MMsINC code: MMs03005573

Type: Neutral
Formula: C₁₁H₁₃N₃O₂S

SMILES:

S=C(N1CCOCC1)C(=O)Nc1ncccc1

InChI:

InChI=1/C11H13N3O2S/c15-10(13-9-3-1-2-4-12-9)11(17)14-5-7-16-8-6-14/h1-4H,5-8H2,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5425 kcal/mol

Physical Properties
Molecular Weight: 251.31 g/mol	logS: -2.47005	SlogP: 0.6797	Reactive groups: 0

Topological Properties
Globularity: 0.0768903	Sterimol/B1: 3.58129	Sterimol/B2: 3.6129	Sterimol/B3: 4.2739
Sterimol/B4: 4.68793	Sterimol/L: 14.1633

Surface and Volume Properties
Accessible surface: 458.436	Positive charged surface: 310.976	Negative charged surface: 147.46	Volume: 228.125
Hydrophobic surface: 342.188	Hydrophilic surface: 116.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.