MMsINC Database Search


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MMsINC code: MMs03797890

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

s1cccc1CC(=O)N1CCC(N2C(COC2=O)CC(C)C)CC1

InChI:

InChI=1/C18H26N2O3S/c1-13(2)10-15-12-23-18(22)20(15)14-5-7-19(8-6-14)17(21)11-16-4-3-9-24-16/h3-4,9,13-15H,5-8,10-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.604 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.6972	SlogP: 3.14847	Reactive groups: 0

Topological Properties
Globularity: 0.0803681	Sterimol/B1: 2.18161	Sterimol/B2: 3.43927	Sterimol/B3: 4.80088
Sterimol/B4: 6.52649	Sterimol/L: 16.7237

Surface and Volume Properties
Accessible surface: 590.725	Positive charged surface: 380.83	Negative charged surface: 209.895	Volume: 338.25
Hydrophobic surface: 473.547	Hydrophilic surface: 117.178

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.