MMsINC Database Search


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MMsINC code: MMs01150918

Type: Neutral
Formula: C₁₉H₃₁NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)CCCCC)(=O)(=O)CC

InChI:

InChI=1/C19H31NO4S/c1-5-8-9-10-19(21)20(16(4)6-2)15-17-11-13-18(14-12-17)24-25(22,23)7-3/h11-14,16H,5-10,15H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0257 kcal/mol

Physical Properties
Molecular Weight: 369.526 g/mol	logS: -4.63668	SlogP: 4.3889	Reactive groups: 1

Topological Properties
Globularity: 0.0834147	Sterimol/B1: 2.0501	Sterimol/B2: 3.33337	Sterimol/B3: 3.90563
Sterimol/B4: 11.1679	Sterimol/L: 15.6007

Surface and Volume Properties
Accessible surface: 660.151	Positive charged surface: 433.174	Negative charged surface: 226.977	Volume: 372.75
Hydrophobic surface: 483.863	Hydrophilic surface: 176.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.