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MMsINC code: MMs02069676

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2[N+](=O)[O-])\C(=O)N=C1N1CCN(CC1)C

InChI:

InChI=1/C19H18N4O4S/c1-21-8-10-22(11-9-21)19-20-18(24)17(28-19)12-13-6-7-16(27-13)14-4-2-3-5-15(14)23(25)26/h2-7,12H,8-11H2,1H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.638 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -6.06315	SlogP: 3.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0421825	Sterimol/B1: 3.61026	Sterimol/B2: 3.7049	Sterimol/B3: 4.36266
Sterimol/B4: 7.00308	Sterimol/L: 18.254

Surface and Volume Properties
Accessible surface: 630.713	Positive charged surface: 397.08	Negative charged surface: 233.634	Volume: 352.125
Hydrophobic surface: 475.993	Hydrophilic surface: 154.72

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02069677
IFLAB-ZINC04942567