MMsINC Database Search


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MMsINC code: MMs00677661

Type: Neutral
Formula: C₁₈H₁₄N₄O₄S

SMILES:

s1cccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C18H14N4O4S/c23-17(20-11-12-3-1-7-19-10-12)14-6-5-13(22(25)26)9-15(14)21-18(24)16-4-2-8-27-16/h1-10H,11H2,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8133 kcal/mol

Physical Properties
Molecular Weight: 382.4 g/mol	logS: -4.60766	SlogP: 3.5	Reactive groups: 0

Topological Properties
Globularity: 0.0391719	Sterimol/B1: 2.73614	Sterimol/B2: 4.44506	Sterimol/B3: 5.2755
Sterimol/B4: 8.43688	Sterimol/L: 17.7509

Surface and Volume Properties
Accessible surface: 620.224	Positive charged surface: 309.821	Negative charged surface: 310.403	Volume: 330.125
Hydrophobic surface: 456.102	Hydrophilic surface: 164.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.