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MMsINC code: MMs01777645

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)\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)12-15-6-7-16(27-15)13-2-4-14(5-3-13)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)=106.946 kcal/mol

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

Topological Properties
Globularity: 0.0212067	Sterimol/B1: 2.54663	Sterimol/B2: 4.0141	Sterimol/B3: 4.32402
Sterimol/B4: 9.09077	Sterimol/L: 16.9696

Surface and Volume Properties
Accessible surface: 643.344	Positive charged surface: 383.302	Negative charged surface: 260.042	Volume: 352.625
Hydrophobic surface: 455.336	Hydrophilic surface: 188.008

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

MMs01777646
IBS-ZINC01826216