MMsINC Database Search


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MMsINC code: MMs01520388

Type: Neutral
Formula: C₂₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C23H20N2O4S/c1-16(26)17-9-11-20(12-10-17)24-23(27)19-6-4-7-21(15-19)30(28,29)25-14-13-18-5-2-3-8-22(18)25/h2-12,15H,13-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.46 kcal/mol

Physical Properties
Molecular Weight: 420.489 g/mol	logS: -5.58843	SlogP: 3.89287	Reactive groups: 0

Topological Properties
Globularity: 0.041286	Sterimol/B1: 3.55372	Sterimol/B2: 4.3125	Sterimol/B3: 5.22974
Sterimol/B4: 5.87076	Sterimol/L: 20.784

Surface and Volume Properties
Accessible surface: 674.201	Positive charged surface: 361.473	Negative charged surface: 312.728	Volume: 383.5
Hydrophobic surface: 539.054	Hydrophilic surface: 135.147

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.