MMsINC Database Search


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MMsINC code: MMs02716954

Type: Neutral
Formula: C₂₂H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NC(C(C(=O)n1nc(cc1C)C)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O3S/c1-15-10-12-20(13-11-15)29(27,28)24-21(19-8-6-5-7-9-19)18(4)22(26)25-17(3)14-16(2)23-25/h5-14,18,21,24H,1-4H3/t18-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0725 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -4.68685	SlogP: 3.89996	Reactive groups: 0

Topological Properties
Globularity: 0.215023	Sterimol/B1: 2.72868	Sterimol/B2: 3.55759	Sterimol/B3: 5.52085
Sterimol/B4: 9.04516	Sterimol/L: 15.7633

Surface and Volume Properties
Accessible surface: 671.348	Positive charged surface: 382.59	Negative charged surface: 288.757	Volume: 392.375
Hydrophobic surface: 569.068	Hydrophilic surface: 102.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.