MMsINC Database Search


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MMsINC code: MMs00858905

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5424 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -4.98037	SlogP: 4.1156	Reactive groups: 0

Topological Properties
Globularity: 0.0818736	Sterimol/B1: 3.08765	Sterimol/B2: 3.88994	Sterimol/B3: 4.66657
Sterimol/B4: 7.36472	Sterimol/L: 18.473

Surface and Volume Properties
Accessible surface: 655.503	Positive charged surface: 356.938	Negative charged surface: 298.565	Volume: 376.75
Hydrophobic surface: 539.453	Hydrophilic surface: 116.05

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.