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MMsINC code: MMs02780529

Type: Ionized
Formula: C₁₇H₁₅N₄O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(-n2nc(C)c(-c3cc([N+](=O)[O-])ccc3)c2
C)cc1

InChI:

InChI=1/C17H15N4O4S/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,(H-,18,24,25)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1808 kcal/mol

Physical Properties
Molecular Weight: 371.397 g/mol	logS: -5.63318	SlogP: 3.03594	Reactive groups: 0

Topological Properties
Globularity: 0.0518787	Sterimol/B1: 2.25963	Sterimol/B2: 2.60222	Sterimol/B3: 4.79737
Sterimol/B4: 6.85158	Sterimol/L: 18.3612

Surface and Volume Properties
Accessible surface: 592.171	Positive charged surface: 251.78	Negative charged surface: 340.392	Volume: 322.5
Hydrophobic surface: 392.621	Hydrophilic surface: 199.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs02780528
PUBCHEM-ZINC01156818