MMsINC Database Search


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MMsINC code: MMs00160440

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1cccnc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.508 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -3.79905	SlogP: 3.1303	Reactive groups: 0

Topological Properties
Globularity: 0.0909544	Sterimol/B1: 2.44109	Sterimol/B2: 2.54985	Sterimol/B3: 5.64048
Sterimol/B4: 13.5597	Sterimol/L: 16.9732

Surface and Volume Properties
Accessible surface: 695.969	Positive charged surface: 455.296	Negative charged surface: 240.673	Volume: 398.125
Hydrophobic surface: 583.311	Hydrophilic surface: 112.658

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.