MMsINC Database Search


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MMsINC code: MMs02307253

Type: Neutral
Formula: C₁₉H₃₁NO₂S

SMILES:

s1cccc1CC(OC(=O)C)C(N(CC)CC)C1CCCCC1

InChI:

InChI=1/C19H31NO2S/c1-4-20(5-2)19(16-10-7-6-8-11-16)18(22-15(3)21)14-17-12-9-13-23-17/h9,12-13,16,18-19H,4-8,10-11,14H2,1-3H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.688 kcal/mol

Physical Properties
Molecular Weight: 337.528 g/mol	logS: -4.36879	SlogP: 4.51297	Reactive groups: 0

Topological Properties
Globularity: 0.217668	Sterimol/B1: 2.53472	Sterimol/B2: 3.80765	Sterimol/B3: 6.48354
Sterimol/B4: 7.03486	Sterimol/L: 14.5165

Surface and Volume Properties
Accessible surface: 561.504	Positive charged surface: 378.98	Negative charged surface: 182.524	Volume: 345.375
Hydrophobic surface: 506.149	Hydrophilic surface: 55.355

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02307254
NCID-ZINC01671250