MMsINC Database Search


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MMsINC code: MMs00911345

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

s1cccc1CC(=O)N(C(C(=O)Nc1ccc(OC)cc1)c1ccccc1)C

InChI:

InChI=1/C22H22N2O3S/c1-24(20(25)15-19-9-6-14-28-19)21(16-7-4-3-5-8-16)22(26)23-17-10-12-18(27-2)13-11-17/h3-14,21H,15H2,1-2H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.559 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.10787	SlogP: 4.23307	Reactive groups: 0

Topological Properties
Globularity: 0.0782041	Sterimol/B1: 1.99092	Sterimol/B2: 5.59163	Sterimol/B3: 6.2433
Sterimol/B4: 7.25482	Sterimol/L: 18.5056

Surface and Volume Properties
Accessible surface: 678.38	Positive charged surface: 407.652	Negative charged surface: 270.728	Volume: 376.5
Hydrophobic surface: 623.205	Hydrophilic surface: 55.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.