MMsINC Database Search


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MMsINC code: MMs02555639

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)N1CCCCCC1)c1cc(ccc1C)C

InChI:

InChI=1/C22H28N2O3S/c1-17-7-8-18(2)21(15-17)28(26,27)23-16-19-9-11-20(12-10-19)22(25)24-13-5-3-4-6-14-24/h7-12,15,23H,3-6,13-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1159 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -4.62121	SlogP: 4.06454	Reactive groups: 0

Topological Properties
Globularity: 0.0662832	Sterimol/B1: 2.43532	Sterimol/B2: 3.9686	Sterimol/B3: 4.73216
Sterimol/B4: 6.6855	Sterimol/L: 19.2325

Surface and Volume Properties
Accessible surface: 671.574	Positive charged surface: 418.09	Negative charged surface: 253.485	Volume: 385
Hydrophobic surface: 567.587	Hydrophilic surface: 103.987

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.