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MMsINC code: MMs00473220

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(CCC(NC(=O)N1CCC(CC1)Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C18H26N2O3S/c1-24-12-9-16(17(21)22)19-18(23)20-10-7-15(8-11-20)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,19,23)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1111 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.45936	SlogP: 2.85697	Reactive groups: 0

Topological Properties
Globularity: 0.115422	Sterimol/B1: 2.3765	Sterimol/B2: 3.32641	Sterimol/B3: 5.31586
Sterimol/B4: 8.16375	Sterimol/L: 16.13

Surface and Volume Properties
Accessible surface: 627.299	Positive charged surface: 408.765	Negative charged surface: 218.534	Volume: 340.125
Hydrophobic surface: 476.036	Hydrophilic surface: 151.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00473221
AURORAFEINCHEMIE-ZINC05253298