MMsINC Database Search


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MMsINC code: MMs03517326

Type: Neutral
Formula: C₂₂H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccccc1OC)c1ccc(OC)cc1

InChI:

InChI=1/C22H23N3O5S/c1-29-18-7-9-19(10-8-18)31(27,28)25(20-5-3-4-6-21(20)30-2)16-22(26)24-15-17-11-13-23-14-12-17/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)=110.564 kcal/mol

Physical Properties
Molecular Weight: 441.508 g/mol	logS: -3.90539	SlogP: 2.8769	Reactive groups: 0

Topological Properties
Globularity: 0.0910272	Sterimol/B1: 2.10402	Sterimol/B2: 3.45089	Sterimol/B3: 5.42677
Sterimol/B4: 11.125	Sterimol/L: 17.5062

Surface and Volume Properties
Accessible surface: 690.014	Positive charged surface: 475.261	Negative charged surface: 214.753	Volume: 401
Hydrophobic surface: 576.086	Hydrophilic surface: 113.928

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.