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MMsINC code: MMs00961172

Type: Ionized
Formula: C₂₀H₂₃N₂O₃S-

SMILES:

S(CC(=O)[O-])c1c2CCCCc2nc2c1ccc(c2)C(=O)NCCCC

InChI:

InChI=1/C20H24N2O3S/c1-2-3-10-21-20(25)13-8-9-15-17(11-13)22-16-7-5-4-6-14(16)19(15)26-12-18(23)24/h8-9,11H,2-7,10,12H2,1H3,(H,21,25)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4709 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -5.53025	SlogP: 2.48544	Reactive groups: 0

Topological Properties
Globularity: 0.0308363	Sterimol/B1: 2.23516	Sterimol/B2: 4.52748	Sterimol/B3: 4.72934
Sterimol/B4: 7.69526	Sterimol/L: 19.2611

Surface and Volume Properties
Accessible surface: 645.918	Positive charged surface: 414.755	Negative charged surface: 227.332	Volume: 354.625
Hydrophobic surface: 452.125	Hydrophilic surface: 193.793

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

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:

MMs00961171
CHEMDIV-ZINC04885241