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MMsINC code: MMs03291163

Type: Neutral
Formula: C₁₃H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C13H17N3O4S/c1-16(2)21(19,20)15-12(13(17)18)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,7H2,1-2H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.62474 kcal/mol

Physical Properties
Molecular Weight: 311.362 g/mol	logS: -1.28698	SlogP: 0.55957	Reactive groups: 0

Topological Properties
Globularity: 0.166321	Sterimol/B1: 2.46807	Sterimol/B2: 3.37929	Sterimol/B3: 4.20665
Sterimol/B4: 6.65342	Sterimol/L: 12.9167

Surface and Volume Properties
Accessible surface: 499.308	Positive charged surface: 327.517	Negative charged surface: 168.515	Volume: 273
Hydrophobic surface: 328.654	Hydrophilic surface: 170.654

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03291164
PUBCHEM-ZINC05509092