MMsINC Database Search


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MMsINC code: MMs02195359

Type: Neutral
Formula: C₁₁H₁₁N₃O₂S

SMILES:

S(CC(=O)N)C1=NC(=O)c2c(N1C)cccc2

InChI:

InChI=1/C11H11N3O2S/c1-14-8-5-3-2-4-7(8)10(16)13-11(14)17-6-9(12)15/h2-5H,6H2,1H3,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3151 kcal/mol

Physical Properties
Molecular Weight: 249.294 g/mol	logS: -3.41186	SlogP: 0.8511	Reactive groups: 0

Topological Properties
Globularity: 0.00983043	Sterimol/B1: 1.969	Sterimol/B2: 2.37897	Sterimol/B3: 2.51285
Sterimol/B4: 7.1904	Sterimol/L: 14.5605

Surface and Volume Properties
Accessible surface: 442.299	Positive charged surface: 275.78	Negative charged surface: 166.52	Volume: 217.75
Hydrophobic surface: 245.579	Hydrophilic surface: 196.72

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.