MMsINC Database Search


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MMsINC code: MMs02646011

Type: Neutral
Formula: C₁₉H₂₈N₂O₂S

SMILES:

S1CC(N(C(=O)C(C)C)C1CC(C)C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H28N2O2S/c1-12(2)10-17-21(19(23)13(3)4)16(11-24-17)18(22)20-15-8-6-14(5)7-9-15/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,20,22)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1932 kcal/mol

Physical Properties
Molecular Weight: 348.511 g/mol	logS: -5.11924	SlogP: 3.90572	Reactive groups: 0

Topological Properties
Globularity: 0.195303	Sterimol/B1: 3.40763	Sterimol/B2: 5.28521	Sterimol/B3: 5.86383
Sterimol/B4: 7.3945	Sterimol/L: 15.0635

Surface and Volume Properties
Accessible surface: 627.28	Positive charged surface: 398.588	Negative charged surface: 228.692	Volume: 352.625
Hydrophobic surface: 480.477	Hydrophilic surface: 146.803

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.