MMsINC Database Search


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MMsINC code: MMs03629869

Type: Neutral
Formula: C₂₁H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)Nc2cccnc2)c(OC)cc1

InChI:

InChI=1/C21H19N3O4S/c1-28-20-9-8-17(13-18(20)21(25)23-16-6-4-11-22-14-16)29(26,27)24-12-10-15-5-2-3-7-19(15)24/h2-9,11,13-14H,10,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.549 kcal/mol

Physical Properties
Molecular Weight: 409.466 g/mol	logS: -4.0684	SlogP: 3.09387	Reactive groups: 0

Topological Properties
Globularity: 0.0689365	Sterimol/B1: 2.02353	Sterimol/B2: 2.70512	Sterimol/B3: 5.54535
Sterimol/B4: 9.67001	Sterimol/L: 17.8391

Surface and Volume Properties
Accessible surface: 650.805	Positive charged surface: 425.522	Negative charged surface: 225.283	Volume: 366.875
Hydrophobic surface: 549.105	Hydrophilic surface: 101.7

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.