MMsINC Database Search


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MMsINC code: MMs00398752

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S1CC(=O)N(c2c1cccc2)CC(=O)N(Cc1ccccc1)CC(=O)NC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.512 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -5.21065	SlogP: 2.6991	Reactive groups: 0

Topological Properties
Globularity: 0.116715	Sterimol/B1: 2.38483	Sterimol/B2: 3.91072	Sterimol/B3: 4.17786
Sterimol/B4: 11.1079	Sterimol/L: 16.7907

Surface and Volume Properties
Accessible surface: 669.419	Positive charged surface: 394.776	Negative charged surface: 274.643	Volume: 387.5
Hydrophobic surface: 482.766	Hydrophilic surface: 186.653

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.