MMsINC Database Search


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MMsINC code: MMs03173683

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S1CC(N(C(=O)c2ccc(OC)cc2)C1CC)C(=O)NCCCOC

InChI:

InChI=1/C18H26N2O4S/c1-4-16-20(18(22)13-6-8-14(24-3)9-7-13)15(12-25-16)17(21)19-10-5-11-23-2/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,19,21)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.199 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -3.54281	SlogP: 2.1416	Reactive groups: 0

Topological Properties
Globularity: 0.0820874	Sterimol/B1: 2.54054	Sterimol/B2: 2.56849	Sterimol/B3: 6.07751
Sterimol/B4: 7.27056	Sterimol/L: 20.6539

Surface and Volume Properties
Accessible surface: 638.099	Positive charged surface: 471.257	Negative charged surface: 166.842	Volume: 348.375
Hydrophobic surface: 508.017	Hydrophilic surface: 130.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.