MMsINC Database Search


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MMsINC code: MMs03118595

Type: Neutral
Formula: C₂₁H₁₉N₃O₄S

SMILES:

S(c1ccccc1NC(=O)c1ccc(OC)cc1)c1nc(cc(n1)C)C(OC)=O

InChI:

InChI=1/C21H19N3O4S/c1-13-12-17(20(26)28-3)24-21(22-13)29-18-7-5-4-6-16(18)23-19(25)14-8-10-15(27-2)11-9-14/h4-12H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.567 kcal/mol

Physical Properties
Molecular Weight: 409.466 g/mol	logS: -6.60315	SlogP: 3.98372	Reactive groups: 0

Topological Properties
Globularity: 0.267439	Sterimol/B1: 2.18054	Sterimol/B2: 4.28818	Sterimol/B3: 6.3768
Sterimol/B4: 10.6736	Sterimol/L: 15.616

Surface and Volume Properties
Accessible surface: 669.252	Positive charged surface: 423.858	Negative charged surface: 245.394	Volume: 375.375
Hydrophobic surface: 550.079	Hydrophilic surface: 119.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.