MMsINC Database Search


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MMsINC code: MMs01121155

Type: Neutral
Formula: C₁₉H₂₈N₂O₂S

SMILES:

S1CC(N(C(=O)c2ccccc2C)C1C(C)(C)C)C(=O)NC(C)C

InChI:

InChI=1/C19H28N2O2S/c1-12(2)20-16(22)15-11-24-18(19(4,5)6)21(15)17(23)14-10-8-7-9-13(14)3/h7-10,12,15,18H,11H2,1-6H3,(H,20,22)/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.002 kcal/mol

Physical Properties
Molecular Weight: 348.511 g/mol	logS: -4.6799	SlogP: 3.44942	Reactive groups: 0

Topological Properties
Globularity: 0.155181	Sterimol/B1: 2.38409	Sterimol/B2: 2.52929	Sterimol/B3: 6.12107
Sterimol/B4: 8.01833	Sterimol/L: 14.6038

Surface and Volume Properties
Accessible surface: 568.187	Positive charged surface: 377.527	Negative charged surface: 190.66	Volume: 345.625
Hydrophobic surface: 434.716	Hydrophilic surface: 133.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.