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MMsINC code: MMs02777144

Type: Ionized
Formula: C₁₈H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H18N2O5S/c21-17(19-15-7-3-6-14(11-15)18(22)23)13-5-4-8-16(12-13)26(24,25)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(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)=45.0335 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -4.05066	SlogP: 1.0869	Reactive groups: 0

Topological Properties
Globularity: 0.0541433	Sterimol/B1: 3.67699	Sterimol/B2: 4.11387	Sterimol/B3: 4.70422
Sterimol/B4: 6.43712	Sterimol/L: 16.6112

Surface and Volume Properties
Accessible surface: 599.589	Positive charged surface: 313.397	Negative charged surface: 286.192	Volume: 329.875
Hydrophobic surface: 404.869	Hydrophilic surface: 194.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02777143
PUBCHEM-ZINC01136644