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MMsINC code: MMs00961138

Type: Neutral
Formula: C₁₈H₁₇N₃O₆S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C(O)=O)c1cc2N(C)C(=O)C(=O)N(c2cc1)C

InChI:

InChI=1/C18H17N3O6S/c1-10-4-5-11(18(24)25)8-13(10)19-28(26,27)12-6-7-14-15(9-12)21(3)17(23)16(22)20(14)2/h4-9,19H,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.521 kcal/mol

Physical Properties
Molecular Weight: 403.415 g/mol	logS: -3.51763	SlogP: 1.43322	Reactive groups: 0

Topological Properties
Globularity: 0.212399	Sterimol/B1: 1.99759	Sterimol/B2: 2.89135	Sterimol/B3: 6.34705
Sterimol/B4: 8.60924	Sterimol/L: 12.6225

Surface and Volume Properties
Accessible surface: 578.673	Positive charged surface: 333.813	Negative charged surface: 244.86	Volume: 337.5
Hydrophobic surface: 338.885	Hydrophilic surface: 239.788

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00961139
CHEMDIV-ZINC04885181