MMsINC Database Search


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MMsINC code: MMs00640953

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1cc(OC)ccc1

InChI:

InChI=1/C20H20N2O3S/c1-13-17(19(23)25-12-14-7-4-3-5-8-14)18(22-20(26)21-13)15-9-6-10-16(11-15)24-2/h3-11,18H,12H2,1-2H3,(H2,21,22,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1366 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.55248	SlogP: 3.5933	Reactive groups: 0

Topological Properties
Globularity: 0.13097	Sterimol/B1: 2.47175	Sterimol/B2: 3.06608	Sterimol/B3: 5.69476
Sterimol/B4: 7.51719	Sterimol/L: 15.2733

Surface and Volume Properties
Accessible surface: 577.739	Positive charged surface: 341.207	Negative charged surface: 236.532	Volume: 348.75
Hydrophobic surface: 433.342	Hydrophilic surface: 144.397

Pharmacophoric Properties
Hydrogen bond donors: 2	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.