MMsINC Database Search


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MMsINC code: MMs02548309

Type: Neutral
Formula: C₁₀H₁₂N₂O₂S

SMILES:

S=C(N)CNC(OCc1ccccc1)=O

InChI:

InChI=1/C10H12N2O2S/c11-9(15)6-12-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,15)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0496 kcal/mol

Physical Properties
Molecular Weight: 224.284 g/mol	logS: -2.93978	SlogP: 1.4653	Reactive groups: 0

Topological Properties
Globularity: 0.0693654	Sterimol/B1: 3.61634	Sterimol/B2: 3.63041	Sterimol/B3: 3.82494
Sterimol/B4: 4.44932	Sterimol/L: 15.1912

Surface and Volume Properties
Accessible surface: 456.748	Positive charged surface: 258.746	Negative charged surface: 198.002	Volume: 206.625
Hydrophobic surface: 254.698	Hydrophilic surface: 202.05

Pharmacophoric Properties
Hydrogen bond donors: 2	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.