MMsINC Database Search


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MMsINC code: MMs01487120

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O3S/c23-28(26,27)20-13-11-17(12-14-20)15-16-24-22(25)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21H,15-16H2,(H,24,25)(H2,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8177 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.29092	SlogP: 2.82477	Reactive groups: 0

Topological Properties
Globularity: 0.0769603	Sterimol/B1: 2.17147	Sterimol/B2: 3.37786	Sterimol/B3: 4.54358
Sterimol/B4: 9.15616	Sterimol/L: 18.7506

Surface and Volume Properties
Accessible surface: 682.068	Positive charged surface: 375.982	Negative charged surface: 306.086	Volume: 369.875
Hydrophobic surface: 520.264	Hydrophilic surface: 161.804

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01487121
ENAMINE-ZINC03517671