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MMsINC code: MMs02780528

Type: Neutral
Formula: C₁₇H₁₆N₄O₄S

SMILES:

S(=O)(=O)(N)c1ccc(-n2nc(C)c(-c3cc([N+](=O)[O-])ccc3)c2C)cc1

InChI:

InChI=1/C17H16N4O4S/c1-11-17(13-4-3-5-15(10-13)21(22)23)12(2)20(19-11)14-6-8-16(9-7-14)26(18,24)25/h3-10H,1-2H3,(H2,18,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7283 kcal/mol

Physical Properties
Molecular Weight: 372.405 g/mol	logS: -5.60879	SlogP: 2.71174	Reactive groups: 0

Topological Properties
Globularity: 0.059858	Sterimol/B1: 2.12096	Sterimol/B2: 2.22442	Sterimol/B3: 5.41238
Sterimol/B4: 6.85006	Sterimol/L: 18.5096

Surface and Volume Properties
Accessible surface: 598.366	Positive charged surface: 279.35	Negative charged surface: 319.016	Volume: 321.875
Hydrophobic surface: 366.101	Hydrophilic surface: 232.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02780529
PUBCHEM-ZINC01156818