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MMsINC code: MMs00445194

Type: Ionized
Formula: C₁₈H₁₉N₂O₅S₂-

SMILES:

s1cc(S(=O)(=O)NC2CCCCC2)cc1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H20N2O5S2/c21-17(19-15-9-5-4-8-14(15)18(22)23)16-10-13(11-26-16)27(24,25)20-12-6-2-1-3-7-12/h4-5,8-12,20H,1-3,6-7H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6156 kcal/mol

Physical Properties
Molecular Weight: 407.491 g/mol	logS: -4.70051	SlogP: 1.9749	Reactive groups: 0

Topological Properties
Globularity: 0.111659	Sterimol/B1: 3.47164	Sterimol/B2: 3.83105	Sterimol/B3: 5.40784
Sterimol/B4: 7.04119	Sterimol/L: 16.3123

Surface and Volume Properties
Accessible surface: 628.813	Positive charged surface: 325.403	Negative charged surface: 303.41	Volume: 349.25
Hydrophobic surface: 443.97	Hydrophilic surface: 184.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00445193
ASINEX-ZINC06681720