MMsINC Database Search


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MMsINC code: MMs02736392

Type: Neutral
Formula: C₁₉H₃₄N₂O₂S

SMILES:

S1CC(N(C(=O)C2CCCCC2)C1CC(C)C)C(=O)NC(CC)C

InChI:

InChI=1/C19H34N2O2S/c1-5-14(4)20-18(22)16-12-24-17(11-13(2)3)21(16)19(23)15-9-7-6-8-10-15/h13-17H,5-12H2,1-4H3,(H,20,22)/t14-,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6873 kcal/mol

Physical Properties
Molecular Weight: 354.559 g/mol	logS: -5.12127	SlogP: 3.7976	Reactive groups: 0

Topological Properties
Globularity: 0.190047	Sterimol/B1: 3.59718	Sterimol/B2: 3.64113	Sterimol/B3: 5.29186
Sterimol/B4: 9.22898	Sterimol/L: 13.9461

Surface and Volume Properties
Accessible surface: 621.505	Positive charged surface: 446.585	Negative charged surface: 174.92	Volume: 369.25
Hydrophobic surface: 482.504	Hydrophilic surface: 139.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.