MMsINC Database Search


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MMsINC code: MMs00137699

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S1CCN=C1NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C12H14N2O2S/c1-2-16-10-5-3-4-9(8-10)11(15)14-12-13-6-7-17-12/h3-5,8H,2,6-7H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9663 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -3.58736	SlogP: 1.9179	Reactive groups: 0

Topological Properties
Globularity: 0.011148	Sterimol/B1: 2.38056	Sterimol/B2: 2.38283	Sterimol/B3: 2.41358
Sterimol/B4: 6.12729	Sterimol/L: 16.4022

Surface and Volume Properties
Accessible surface: 481.863	Positive charged surface: 318.318	Negative charged surface: 163.545	Volume: 234.125
Hydrophobic surface: 343.955	Hydrophilic surface: 137.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.