MMsINC Database Search


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MMsINC code: MMs01642406

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H20N2O3S/c1-12-17(19(23)13-7-5-4-6-8-13)18(22-20(26)21-12)14-9-10-15(24-2)16(11-14)25-3/h4-11,18H,1-3H3,(H2,21,22,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7629 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.52604	SlogP: 3.475	Reactive groups: 1

Topological Properties
Globularity: 0.194453	Sterimol/B1: 2.29736	Sterimol/B2: 4.22884	Sterimol/B3: 6.49642
Sterimol/B4: 9.09462	Sterimol/L: 14.3301

Surface and Volume Properties
Accessible surface: 596.41	Positive charged surface: 370.182	Negative charged surface: 226.228	Volume: 347.875
Hydrophobic surface: 446.117	Hydrophilic surface: 150.293

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.