MMsINC Database Search


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MMsINC code: MMs00218581

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccccc1)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1098 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.18222	SlogP: 3.2584	Reactive groups: 0

Topological Properties
Globularity: 0.0796634	Sterimol/B1: 3.07286	Sterimol/B2: 3.42329	Sterimol/B3: 5.32927
Sterimol/B4: 10.7699	Sterimol/L: 18.6477

Surface and Volume Properties
Accessible surface: 712.584	Positive charged surface: 459.335	Negative charged surface: 253.248	Volume: 395.375
Hydrophobic surface: 578.14	Hydrophilic surface: 134.444

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.