MMsINC Database Search


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MMsINC code: MMs03498606

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C)c(OCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C22H23N3O4S/c1-17-13-20(30(27,28)25-15-18-5-3-2-4-6-18)7-8-21(17)29-16-22(26)24-14-19-9-11-23-12-10-19/h2-13,25H,14-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2547 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -3.88394	SlogP: 3.09652	Reactive groups: 0

Topological Properties
Globularity: 0.0579171	Sterimol/B1: 2.39298	Sterimol/B2: 2.84987	Sterimol/B3: 6.28266
Sterimol/B4: 9.17341	Sterimol/L: 20.9

Surface and Volume Properties
Accessible surface: 738.589	Positive charged surface: 456.651	Negative charged surface: 281.938	Volume: 394.375
Hydrophobic surface: 580.842	Hydrophilic surface: 157.747

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.