MMsINC Database Search


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MMsINC code: MMs01172350

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

s1cccc1C(=O)N1CCc2oc(cc2C1)-c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C22H22N2O3S/c1-14(2)21(25)23-17-6-3-5-15(11-17)19-12-16-13-24(9-8-18(16)27-19)22(26)20-7-4-10-28-20/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.845 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.9432	SlogP: 5.06747	Reactive groups: 0

Topological Properties
Globularity: 0.0518292	Sterimol/B1: 2.82379	Sterimol/B2: 3.28109	Sterimol/B3: 4.43233
Sterimol/B4: 8.35128	Sterimol/L: 18.3669

Surface and Volume Properties
Accessible surface: 680.346	Positive charged surface: 406.644	Negative charged surface: 273.702	Volume: 371.25
Hydrophobic surface: 565.563	Hydrophilic surface: 114.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.