MMsINC Database Search


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MMsINC code: MMs00976742

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C22H23N3O3S/c26-22(24-16-17-6-2-1-3-7-17)19-11-14-25(15-12-19)29(27,28)20-10-4-8-18-9-5-13-23-21(18)20/h1-10,13,19H,11-12,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1195 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.13631	SlogP: 3.2183	Reactive groups: 0

Topological Properties
Globularity: 0.164895	Sterimol/B1: 3.91566	Sterimol/B2: 4.28934	Sterimol/B3: 5.81982
Sterimol/B4: 6.01435	Sterimol/L: 16.2682

Surface and Volume Properties
Accessible surface: 654.695	Positive charged surface: 395.92	Negative charged surface: 254.761	Volume: 379.875
Hydrophobic surface: 552.241	Hydrophilic surface: 102.454

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.