MMsINC Database Search


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MMsINC code: MMs02732404

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(\N=C\c2cc(OCC)c(OCC)cc2)cc1

InChI:

InChI=1/C22H23N3O4S/c1-3-28-20-13-8-17(15-21(20)29-4-2)16-24-18-9-11-19(12-10-18)30(26,27)25-22-7-5-6-14-23-22/h5-16H,3-4H2,1-2H3,(H,23,25)/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0805 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.77976	SlogP: 4.4304	Reactive groups: 0

Topological Properties
Globularity: 0.0804441	Sterimol/B1: 2.54217	Sterimol/B2: 4.78089	Sterimol/B3: 5.96757
Sterimol/B4: 8.98765	Sterimol/L: 19.5601

Surface and Volume Properties
Accessible surface: 737.932	Positive charged surface: 466.326	Negative charged surface: 271.605	Volume: 395.5
Hydrophobic surface: 572.521	Hydrophilic surface: 165.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.