MMsINC Database Search


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MMsINC code: MMs02677223

Type: Neutral
Formula: C₁₀H₁₀N₂O₂S

SMILES:

S1CC(=O)N(C(=O)C1)c1ccc(N)cc1

InChI:

InChI=1/C10H10N2O2S/c11-7-1-3-8(4-2-7)12-9(13)5-15-6-10(12)14/h1-4H,5-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6126 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.72989	SlogP: 0.8752	Reactive groups: 0

Topological Properties
Globularity: 0.142988	Sterimol/B1: 2.43054	Sterimol/B2: 3.90903	Sterimol/B3: 3.93319
Sterimol/B4: 4.82782	Sterimol/L: 12.5561

Surface and Volume Properties
Accessible surface: 406.146	Positive charged surface: 242.23	Negative charged surface: 163.916	Volume: 196.75
Hydrophobic surface: 234.741	Hydrophilic surface: 171.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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.