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MMsINC code: MMs00515583

Type: Ionized
Formula: C₂₀H₂₃N₂O₄S+

SMILES:

S(Cc1oc2c(c1C(OCC)=O)c(C[NH+](C)C)c(O)cc2)c1ncccc1

InChI:

InChI=1/C20H22N2O4S/c1-4-25-20(24)19-16(12-27-17-7-5-6-10-21-17)26-15-9-8-14(23)13(18(15)19)11-22(2)3/h5-10,23H,4,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1418 kcal/mol

Physical Properties
Molecular Weight: 387.48 g/mol	logS: -5.0196	SlogP: 3.1797	Reactive groups: 0

Topological Properties
Globularity: 0.0660809	Sterimol/B1: 2.56447	Sterimol/B2: 2.8631	Sterimol/B3: 4.40571
Sterimol/B4: 9.85822	Sterimol/L: 16.8676

Surface and Volume Properties
Accessible surface: 641.669	Positive charged surface: 443.592	Negative charged surface: 193.688	Volume: 369.75
Hydrophobic surface: 469.019	Hydrophilic surface: 172.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs00515582
CHEMBLOCK-ZINC01083556