MMsINC Database Search


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MMsINC code: MMs03682487

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1c(C)c(nc1NC(=O)c1ccc(cc1)C(=O)C)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H20N2O3S/c1-4-26-18-11-9-16(10-12-18)19-14(3)27-21(22-19)23-20(25)17-7-5-15(6-8-17)13(2)24/h5-12H,4H2,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.64 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.22467	SlogP: 4.97212	Reactive groups: 0

Topological Properties
Globularity: 0.0101621	Sterimol/B1: 2.47539	Sterimol/B2: 2.68149	Sterimol/B3: 3.27889
Sterimol/B4: 7.5141	Sterimol/L: 22.2232

Surface and Volume Properties
Accessible surface: 668.971	Positive charged surface: 381.497	Negative charged surface: 287.475	Volume: 360.875
Hydrophobic surface: 532.973	Hydrophilic surface: 135.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.