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MMsINC code: MMs00884785

Type: Neutral
Formula: C₁₈H₁₇N₃O₆S

SMILES:

S(=O)(=O)(NC=1C(=O)N(N(C)C=1C)c1ccccc1)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C18H17N3O6S/c1-11-16(17(23)21(20(11)2)12-6-4-3-5-7-12)19-28(26,27)13-8-9-15(22)14(10-13)18(24)25/h3-10,19,22H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.151 kcal/mol

Physical Properties
Molecular Weight: 403.415 g/mol	logS: -3.28674	SlogP: 1.4938	Reactive groups: 0

Topological Properties
Globularity: 0.196266	Sterimol/B1: 2.01221	Sterimol/B2: 3.45297	Sterimol/B3: 5.1439
Sterimol/B4: 9.77979	Sterimol/L: 12.5952

Surface and Volume Properties
Accessible surface: 601.265	Positive charged surface: 350.184	Negative charged surface: 251.081	Volume: 341.75
Hydrophobic surface: 388.267	Hydrophilic surface: 212.998

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00884786
CHEMDIV-ZINC02696808