MMsINC Database Search


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MMsINC code: MMs01391775

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C22H24N2O3S/c25-22(23-16-12-19(13-17-23)18-6-2-1-3-7-18)20-8-10-21(11-9-20)28(26,27)24-14-4-5-15-24/h1-3,6-12H,4-5,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3721 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -4.20503	SlogP: 3.4006	Reactive groups: 0

Topological Properties
Globularity: 0.061971	Sterimol/B1: 3.20129	Sterimol/B2: 3.78308	Sterimol/B3: 4.73643
Sterimol/B4: 6.1269	Sterimol/L: 19.9566

Surface and Volume Properties
Accessible surface: 659.511	Positive charged surface: 417.034	Negative charged surface: 242.477	Volume: 373.5
Hydrophobic surface: 555.286	Hydrophilic surface: 104.225

Pharmacophoric Properties
Hydrogen bond donors: 0	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.