MMsINC Database Search


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MMsINC code: MMs03685076

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

s1cccc1\C=C\C(=O)N1CCC(N2C(COC2=O)C(C)C)CC1

InChI:

InChI=1/C18H24N2O3S/c1-13(2)16-12-23-18(22)20(16)14-7-9-19(10-8-14)17(21)6-5-15-4-3-11-24-15/h3-6,11,13-14,16H,7-10,12H2,1-2H3/b6-5+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0984 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.31288	SlogP: 3.2291	Reactive groups: 0

Topological Properties
Globularity: 0.0525042	Sterimol/B1: 2.63109	Sterimol/B2: 4.16749	Sterimol/B3: 4.53619
Sterimol/B4: 5.14501	Sterimol/L: 18.4016

Surface and Volume Properties
Accessible surface: 591.715	Positive charged surface: 352.761	Negative charged surface: 238.954	Volume: 333.625
Hydrophobic surface: 470.936	Hydrophilic surface: 120.779

Pharmacophoric Properties
Hydrogen bond donors: 0	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.