MMsINC Database Search


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MMsINC code: MMs03563358

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1/C(/O)=N\Cc1cccnc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C23H25N3O3S/c1-15-12-16(2)18(4)22(17(15)3)30(28,29)26-21-10-6-5-9-20(21)23(27)25-14-19-8-7-11-24-13-19/h5-13,26H,14H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.948 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.88943	SlogP: 4.88728	Reactive groups: 0

Topological Properties
Globularity: 0.166991	Sterimol/B1: 2.95038	Sterimol/B2: 5.61497	Sterimol/B3: 5.68399
Sterimol/B4: 5.85337	Sterimol/L: 16.4494

Surface and Volume Properties
Accessible surface: 660.745	Positive charged surface: 393.536	Negative charged surface: 267.208	Volume: 395.25
Hydrophobic surface: 555.858	Hydrophilic surface: 104.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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.