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MMsINC code: MMs03291176

Type: Ionized
Formula: C₁₃H₁₆N₃O₄S-

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)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.51151 kcal/mol

Physical Properties
Molecular Weight: 310.354 g/mol	logS: -1.54743	SlogP: -0.77513	Reactive groups: 0

Topological Properties
Globularity: 0.298538	Sterimol/B1: 2.34652	Sterimol/B2: 4.14797	Sterimol/B3: 4.36221
Sterimol/B4: 8.19133	Sterimol/L: 12.7793

Surface and Volume Properties
Accessible surface: 484.171	Positive charged surface: 274.307	Negative charged surface: 206.791	Volume: 272.875
Hydrophobic surface: 298.769	Hydrophilic surface: 185.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03291175
PUBCHEM-ZINC05509114