MMsINC Database Search


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MMsINC code: MMs01214224

Type: Neutral
Formula: C₁₉H₂₆N₂O₂S

SMILES:

S1CC(=O)N(CCC(=O)NC2CC2)C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H26N2O2S/c1-19(2,3)14-6-4-13(5-7-14)18-21(17(23)12-24-18)11-10-16(22)20-15-8-9-15/h4-7,15,18H,8-12H2,1-3H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.868 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -5.07292	SlogP: 3.3223	Reactive groups: 0

Topological Properties
Globularity: 0.0912199	Sterimol/B1: 3.07581	Sterimol/B2: 4.2423	Sterimol/B3: 4.69458
Sterimol/B4: 8.51397	Sterimol/L: 15.9906

Surface and Volume Properties
Accessible surface: 626.757	Positive charged surface: 405.736	Negative charged surface: 221.021	Volume: 347.375
Hydrophobic surface: 410.598	Hydrophilic surface: 216.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.