MMsINC Database Search


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MMsINC code: MMs01699790

Type: Neutral
Formula: C₂₂H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc(ccc1)C(=O)NC(CC)(C)C

InChI:

InChI=1/C22H29N3O3S/c1-4-22(2,3)23-21(26)18-9-8-12-20(17-18)29(27,28)25-15-13-24(14-16-25)19-10-6-5-7-11-19/h5-12,17H,4,13-16H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.1 kcal/mol

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -4.49856	SlogP: 3.1159	Reactive groups: 0

Topological Properties
Globularity: 0.0437737	Sterimol/B1: 2.7979	Sterimol/B2: 3.24207	Sterimol/B3: 5.38291
Sterimol/B4: 6.98857	Sterimol/L: 21.4107

Surface and Volume Properties
Accessible surface: 683.002	Positive charged surface: 423.12	Negative charged surface: 259.882	Volume: 399.75
Hydrophobic surface: 544.728	Hydrophilic surface: 138.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.