MMsINC Database Search


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MMsINC code: MMs02708383

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S=C1NC(C(C(=O)C)=C(N1)C)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C15H18N2O3S/c1-4-20-12-7-10(5-6-11(12)19)14-13(9(3)18)8(2)16-15(21)17-14/h5-7,14,19H,4H2,1-3H3,(H2,16,17,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9614 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.68038	SlogP: 2.2682	Reactive groups: 1

Topological Properties
Globularity: 0.15501	Sterimol/B1: 3.84262	Sterimol/B2: 4.26443	Sterimol/B3: 4.37636
Sterimol/B4: 6.24427	Sterimol/L: 13.7152

Surface and Volume Properties
Accessible surface: 543.263	Positive charged surface: 315.994	Negative charged surface: 227.269	Volume: 287.375
Hydrophobic surface: 322.269	Hydrophilic surface: 220.994

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.