MMsINC Database Search


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MMsINC code: MMs00318950

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H28N2O3S/c1-17-6-8-21(9-7-17)28(26,27)24-14-11-20(12-15-24)22(25)23-13-10-19-5-3-4-18(2)16-19/h3-9,16,20H,10-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1175 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -4.55708	SlogP: 3.06301	Reactive groups: 0

Topological Properties
Globularity: 0.0654372	Sterimol/B1: 1.969	Sterimol/B2: 3.22113	Sterimol/B3: 4.42678
Sterimol/B4: 9.59594	Sterimol/L: 17.6326

Surface and Volume Properties
Accessible surface: 700.782	Positive charged surface: 438.258	Negative charged surface: 262.524	Volume: 391
Hydrophobic surface: 605.313	Hydrophilic surface: 95.469

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.