MMsINC Database Search


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MMsINC code: MMs00590585

Type: Neutral
Formula: C₉H₁₀N₂O₂S

SMILES:

S=C(Nc1cc(ccc1)C(OC)=O)N

InChI:

InChI=1/C9H10N2O2S/c1-13-8(12)6-3-2-4-7(5-6)11-9(10)14/h2-5H,1H3,(H3,10,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0815 kcal/mol

Physical Properties
Molecular Weight: 210.257 g/mol	logS: -2.95098	SlogP: 1.1287	Reactive groups: 0

Topological Properties
Globularity: 0.0250618	Sterimol/B1: 2.45451	Sterimol/B2: 3.11201	Sterimol/B3: 3.71711
Sterimol/B4: 6.08108	Sterimol/L: 13.1052

Surface and Volume Properties
Accessible surface: 410.838	Positive charged surface: 257.564	Negative charged surface: 153.274	Volume: 189.375
Hydrophobic surface: 224.086	Hydrophilic surface: 186.752

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.