MMsINC Database Search


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MMsINC code: MMs01616180

Type: Neutral
Formula: C₂₂H₂₁NO₃S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H21NO3S/c1-27(25,26)16-17-12-14-20(15-13-17)22(24)23-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6884 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -5.15154	SlogP: 4.1125	Reactive groups: 0

Topological Properties
Globularity: 0.0964896	Sterimol/B1: 3.44745	Sterimol/B2: 5.07657	Sterimol/B3: 5.47753
Sterimol/B4: 6.04929	Sterimol/L: 17.3533

Surface and Volume Properties
Accessible surface: 650.684	Positive charged surface: 341.162	Negative charged surface: 309.521	Volume: 362.5
Hydrophobic surface: 560.245	Hydrophilic surface: 90.439

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.