MMsINC Database Search


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MMsINC code: MMs01643237

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1cccc(OC)c1OC

InChI:

InChI=1/C20H20N2O3S/c1-12-16(18(23)13-8-5-4-6-9-13)17(22-20(26)21-12)14-10-7-11-15(24-2)19(14)25-3/h4-11,17H,1-3H3,(H2,21,22,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0058 kcal/mol

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

Topological Properties
Globularity: 0.269143	Sterimol/B1: 2.37449	Sterimol/B2: 5.30781	Sterimol/B3: 6.29343
Sterimol/B4: 8.19972	Sterimol/L: 12.768

Surface and Volume Properties
Accessible surface: 582.908	Positive charged surface: 357.24	Negative charged surface: 225.668	Volume: 348.5
Hydrophobic surface: 446.279	Hydrophilic surface: 136.629

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.