MMsINC Database Search


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MMsINC code: MMs00735369

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1nc(cc(n1)C)-c1ccccc1

InChI:

InChI=1/C21H21N3O2S/c1-14-9-10-19(26-3)18(11-14)23-20(25)13-27-21-22-15(2)12-17(24-21)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1669 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -7.14018	SlogP: 4.49984	Reactive groups: 0

Topological Properties
Globularity: 0.0137338	Sterimol/B1: 2.079	Sterimol/B2: 2.6612	Sterimol/B3: 3.93956
Sterimol/B4: 8.94273	Sterimol/L: 19.97

Surface and Volume Properties
Accessible surface: 684.498	Positive charged surface: 427.898	Negative charged surface: 251.441	Volume: 365.375
Hydrophobic surface: 579.933	Hydrophilic surface: 104.565

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.