MMsINC Database Search


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MMsINC code: MMs01016820

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O3S/c1-16-6-9-21(10-7-16)29(27,28)25-13-12-18-15-19(8-11-22(18)25)23(26)24-20-5-3-4-17(2)14-20/h3-11,14-15H,12-13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.519 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -6.224	SlogP: 4.30711	Reactive groups: 0

Topological Properties
Globularity: 0.0454692	Sterimol/B1: 2.16904	Sterimol/B2: 2.37941	Sterimol/B3: 5.80515
Sterimol/B4: 9.40873	Sterimol/L: 18.5784

Surface and Volume Properties
Accessible surface: 682.587	Positive charged surface: 383.755	Negative charged surface: 298.832	Volume: 381.625
Hydrophobic surface: 591.747	Hydrophilic surface: 90.84

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.