MMsINC Database Search


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MMsINC code: MMs01165924

Type: Neutral
Formula: C₁₈H₃₀N₂O₄S

SMILES:

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

InChI:

InChI=1/C18H30N2O4S/c1-5-8-13-19-18(21)20(15(4)6-2)14-16-9-11-17(12-10-16)24-25(22,23)7-3/h9-12,15H,5-8,13-14H2,1-4H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7842 kcal/mol

Physical Properties
Molecular Weight: 370.514 g/mol	logS: -3.76731	SlogP: 3.7917	Reactive groups: 1

Topological Properties
Globularity: 0.0922275	Sterimol/B1: 2.16126	Sterimol/B2: 3.87915	Sterimol/B3: 4.03
Sterimol/B4: 11.3761	Sterimol/L: 14.9655

Surface and Volume Properties
Accessible surface: 646.933	Positive charged surface: 434.97	Negative charged surface: 211.963	Volume: 364.375
Hydrophobic surface: 470.817	Hydrophilic surface: 176.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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.