MMsINC Database Search


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MMsINC code: MMs01016819

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccccc1C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.456 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.91055	SlogP: 4.30711	Reactive groups: 0

Topological Properties
Globularity: 0.0837519	Sterimol/B1: 2.17047	Sterimol/B2: 2.92329	Sterimol/B3: 6.10557
Sterimol/B4: 9.03749	Sterimol/L: 18.5569

Surface and Volume Properties
Accessible surface: 668.473	Positive charged surface: 373.186	Negative charged surface: 295.288	Volume: 379.5
Hydrophobic surface: 584.853	Hydrophilic surface: 83.62

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.