MMsINC Database Search


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MMsINC code: MMs01610050

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O3S/c1-17-6-2-5-9-21(17)22(25)23-12-14-24(15-13-23)28(26,27)20-11-10-18-7-3-4-8-19(18)16-20/h2-11,16H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.893 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.63356	SlogP: 3.29492	Reactive groups: 0

Topological Properties
Globularity: 0.131672	Sterimol/B1: 2.10751	Sterimol/B2: 2.8419	Sterimol/B3: 6.38539
Sterimol/B4: 6.80281	Sterimol/L: 17.2598

Surface and Volume Properties
Accessible surface: 628.33	Positive charged surface: 358.416	Negative charged surface: 260.196	Volume: 368.625
Hydrophobic surface: 549.35	Hydrophilic surface: 78.98

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.