MMsINC Database Search


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MMsINC code: MMs01042718

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C22H23N3O3S/c1-24-16-19(29(27,28)25-14-12-18-9-5-6-10-20(18)25)15-21(24)22(26)23-13-11-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.676 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -3.77182	SlogP: 3.10814	Reactive groups: 0

Topological Properties
Globularity: 0.0593053	Sterimol/B1: 2.33421	Sterimol/B2: 3.02424	Sterimol/B3: 5.7681
Sterimol/B4: 8.84162	Sterimol/L: 20.5343

Surface and Volume Properties
Accessible surface: 688.362	Positive charged surface: 423.848	Negative charged surface: 264.515	Volume: 382.75
Hydrophobic surface: 578.3	Hydrophilic surface: 110.062

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.