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MMsINC code: MMs00473221

Type: Ionized
Formula: C₁₈H₂₅N₂O₃S-

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)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.883 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -3.71981	SlogP: 1.52227	Reactive groups: 0

Topological Properties
Globularity: 0.0617593	Sterimol/B1: 2.23877	Sterimol/B2: 2.4672	Sterimol/B3: 4.80269
Sterimol/B4: 7.66581	Sterimol/L: 18.3219

Surface and Volume Properties
Accessible surface: 632.07	Positive charged surface: 392.086	Negative charged surface: 239.984	Volume: 343.375
Hydrophobic surface: 485.749	Hydrophilic surface: 146.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00473220
AURORAFEINCHEMIE-ZINC05253298