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MMsINC code: MMs03291175

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.38429 kcal/mol

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

Topological Properties
Globularity: 0.366913	Sterimol/B1: 2.1933	Sterimol/B2: 4.29717	Sterimol/B3: 4.58603
Sterimol/B4: 7.61015	Sterimol/L: 12.3831

Surface and Volume Properties
Accessible surface: 480.931	Positive charged surface: 304.434	Negative charged surface: 173.72	Volume: 271.625
Hydrophobic surface: 289.13	Hydrophilic surface: 191.801

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

MMs03291176
PUBCHEM-ZINC05509114