MMsINC Database Search


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MMsINC code: MMs00114886

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S

SMILES:

S(CC(O)C)c1nc2cc(OC)ccc2n1C

InChI:

InChI=1/C12H16N2O2S/c1-8(15)7-17-12-13-10-6-9(16-3)4-5-11(10)14(12)2/h4-6,8,15H,7H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9051 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -3.49678	SlogP: 2.414	Reactive groups: 0

Topological Properties
Globularity: 0.019326	Sterimol/B1: 2.31948	Sterimol/B2: 2.38625	Sterimol/B3: 2.93126
Sterimol/B4: 6.77148	Sterimol/L: 15.7655

Surface and Volume Properties
Accessible surface: 491.089	Positive charged surface: 355.997	Negative charged surface: 135.093	Volume: 241.25
Hydrophobic surface: 364.368	Hydrophilic surface: 126.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.