MMsINC Database Search


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MMsINC code: MMs02544411

Type: Neutral
Formula: C₁₀H₁₂N₂O₂S

SMILES:

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

InChI:

InChI=1/C10H12N2O2S/c1-2-14-9(13)7-4-3-5-8(6-7)12-10(11)15/h3-6H,2H2,1H3,(H3,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8727 kcal/mol

Physical Properties
Molecular Weight: 224.284 g/mol	logS: -3.27819	SlogP: 1.5188	Reactive groups: 0

Topological Properties
Globularity: 0.0221124	Sterimol/B1: 2.62999	Sterimol/B2: 3.60896	Sterimol/B3: 3.89219
Sterimol/B4: 5.30985	Sterimol/L: 14.3129

Surface and Volume Properties
Accessible surface: 441.54	Positive charged surface: 269.767	Negative charged surface: 171.772	Volume: 208.375
Hydrophobic surface: 234.49	Hydrophilic surface: 207.05

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.