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MMsINC code: MMs00444379

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H18N2O5S2/c20-16(18-10-12-3-5-13(6-4-12)17(21)22)15-9-14(11-25-15)26(23,24)19-7-1-2-8-19/h3-6,9,11H,1-2,7-8,10H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3916 kcal/mol

Physical Properties
Molecular Weight: 394.472 g/mol	logS: -3.54092	SlogP: 2.4272	Reactive groups: 0

Topological Properties
Globularity: 0.0646202	Sterimol/B1: 2.85425	Sterimol/B2: 3.27383	Sterimol/B3: 5.44435
Sterimol/B4: 5.49108	Sterimol/L: 19.5828

Surface and Volume Properties
Accessible surface: 631.347	Positive charged surface: 348.642	Negative charged surface: 282.705	Volume: 340
Hydrophobic surface: 427.564	Hydrophilic surface: 203.783

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00444380
ASINEX-ZINC06680610