MMsINC Database Search


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MMsINC code: MMs02765839

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccccc1)c1cc(ccc1OC)C

InChI:

InChI=1/C22H23N3O4S/c1-17-11-12-20(29-2)21(14-17)30(27,28)25(19-9-4-3-5-10-19)16-22(26)24-15-18-8-6-7-13-23-18/h3-14H,15-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7273 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.48185	SlogP: 3.17672	Reactive groups: 0

Topological Properties
Globularity: 0.0883216	Sterimol/B1: 3.46426	Sterimol/B2: 4.97929	Sterimol/B3: 5.20783
Sterimol/B4: 7.64297	Sterimol/L: 18.7848

Surface and Volume Properties
Accessible surface: 704.564	Positive charged surface: 443.548	Negative charged surface: 261.016	Volume: 394.875
Hydrophobic surface: 606.672	Hydrophilic surface: 97.892

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.