MMsINC Database Search


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MMsINC code: MMs00164422

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O4S/c1-15-6-8-20(9-7-15)28(26,27)23-12-10-17(11-13-23)21(25)22-19-5-3-4-18(14-19)16(2)24/h3-9,14,17H,10-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4701 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.38992	SlogP: 3.23702	Reactive groups: 0

Topological Properties
Globularity: 0.088843	Sterimol/B1: 1.969	Sterimol/B2: 3.51106	Sterimol/B3: 4.39677
Sterimol/B4: 9.55814	Sterimol/L: 15.2199

Surface and Volume Properties
Accessible surface: 658.037	Positive charged surface: 392.862	Negative charged surface: 265.175	Volume: 374.375
Hydrophobic surface: 524.729	Hydrophilic surface: 133.308

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.