MMsINC Database Search


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MMsINC code: MMs01675038

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C21H24N2O4S/c1-16(24)19-8-4-5-9-20(19)22-21(25)17-10-12-18(13-11-17)28(26,27)23-14-6-2-3-7-15-23/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.388 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.53662	SlogP: 3.7062	Reactive groups: 0

Topological Properties
Globularity: 0.0404572	Sterimol/B1: 2.41283	Sterimol/B2: 3.61292	Sterimol/B3: 4.13249
Sterimol/B4: 7.35502	Sterimol/L: 19.3865

Surface and Volume Properties
Accessible surface: 642.646	Positive charged surface: 386.56	Negative charged surface: 256.086	Volume: 371.5
Hydrophobic surface: 535.835	Hydrophilic surface: 106.811

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.