MMsINC Database Search


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MMsINC code: MMs00091247

Type: Neutral
Formula: C₁₁H₁₂N₄O₂S

SMILES:

S1C(N(N=C1NC(=O)C)C(=O)C)c1ncccc1

InChI:

InChI=1/C11H12N4O2S/c1-7(16)13-11-14-15(8(2)17)10(18-11)9-5-3-4-6-12-9/h3-6,10H,1-2H3,(H,13,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3553 kcal/mol

Physical Properties
Molecular Weight: 264.309 g/mol	logS: -2.1785	SlogP: 1.1781	Reactive groups: 0

Topological Properties
Globularity: 0.0844451	Sterimol/B1: 2.43071	Sterimol/B2: 3.39259	Sterimol/B3: 4.52446
Sterimol/B4: 6.42325	Sterimol/L: 13.9045

Surface and Volume Properties
Accessible surface: 464.87	Positive charged surface: 289.418	Negative charged surface: 175.452	Volume: 233.625
Hydrophobic surface: 336.557	Hydrophilic surface: 128.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.