MMsINC Database Search


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MMsINC code: MMs00124315

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S=C1NC(C(C(=O)C)=C(N1)C)c1cc(OC)ccc1OC

InChI:

InChI=1/C15H18N2O3S/c1-8-13(9(2)18)14(17-15(21)16-8)11-7-10(19-3)5-6-12(11)20-4/h5-7,14H,1-4H3,(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)=77.5169 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.7655	SlogP: 2.1811	Reactive groups: 1

Topological Properties
Globularity: 0.252945	Sterimol/B1: 4.6142	Sterimol/B2: 5.10112	Sterimol/B3: 5.30307
Sterimol/B4: 7.05935	Sterimol/L: 11.5669

Surface and Volume Properties
Accessible surface: 521.934	Positive charged surface: 335.7	Negative charged surface: 186.234	Volume: 281.625
Hydrophobic surface: 372.216	Hydrophilic surface: 149.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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.