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MMsINC code: MMs01134522

Type: Ionized
Formula: C₁₈H₂₂NO₃S-

SMILES:

S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)[O-]

InChI:

InChI=1/C18H23NO3S/c1-12-7-9-13(10-8-12)16(20)19-15(18(21)22)11-23-17(19)14-5-3-2-4-6-14/h7-10,14-15,17H,2-6,11H2,1H3,(H,21,22)/p-1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7541 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -5.35105	SlogP: 2.20892	Reactive groups: 0

Topological Properties
Globularity: 0.198557	Sterimol/B1: 3.32193	Sterimol/B2: 4.65001	Sterimol/B3: 4.67211
Sterimol/B4: 8.17452	Sterimol/L: 12.7082

Surface and Volume Properties
Accessible surface: 550.933	Positive charged surface: 334.363	Negative charged surface: 216.571	Volume: 318.875
Hydrophobic surface: 420.036	Hydrophilic surface: 130.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01134521
COMGENEX-ZINC04378689