MMsINC Database Search


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MMsINC code: MMs00774231

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S1CCN(CC1)C(=O)/C(/NC(=O)c1cc(C)c(cc1)C)=C\c1occc1

InChI:

InChI=1/C20H22N2O3S/c1-14-5-6-16(12-15(14)2)19(23)21-18(13-17-4-3-9-25-17)20(24)22-7-10-26-11-8-22/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,21,23)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9097 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -5.77699	SlogP: 3.24274	Reactive groups: 0

Topological Properties
Globularity: 0.0609179	Sterimol/B1: 3.93293	Sterimol/B2: 4.39749	Sterimol/B3: 5.3923
Sterimol/B4: 7.46919	Sterimol/L: 15.3912

Surface and Volume Properties
Accessible surface: 614.403	Positive charged surface: 366.998	Negative charged surface: 247.405	Volume: 350.875
Hydrophobic surface: 527.229	Hydrophilic surface: 87.174

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.