MMsINC Database Search


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MMsINC code: MMs00945556

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C22H23N3O4S2/c1-29-20-10-8-19(9-11-20)24-12-14-25(15-13-24)22(26)17-4-6-18(7-5-17)23-31(27,28)21-3-2-16-30-21/h2-11,16,23H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.812 kcal/mol

Physical Properties
Molecular Weight: 457.575 g/mol	logS: -4.97284	SlogP: 3.5199	Reactive groups: 0

Topological Properties
Globularity: 0.0463246	Sterimol/B1: 3.66009	Sterimol/B2: 4.10545	Sterimol/B3: 4.41257
Sterimol/B4: 5.37976	Sterimol/L: 22.0672

Surface and Volume Properties
Accessible surface: 706.139	Positive charged surface: 415.481	Negative charged surface: 290.657	Volume: 402.25
Hydrophobic surface: 567.797	Hydrophilic surface: 138.342

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.