MMsINC Database Search


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MMsINC code: MMs00192717

Type: Neutral
Formula: C₁₈H₁₅N₃O₄S

SMILES:

s1c(cnc1NC(=O)c1cc([N+](=O)[O-])ccc1)Cc1ccc(OC)cc1

InChI:

InChI=1/C18H15N3O4S/c1-25-15-7-5-12(6-8-15)9-16-11-19-18(26-16)20-17(22)13-3-2-4-14(10-13)21(23)24/h2-8,10-11H,9H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7614 kcal/mol

Physical Properties
Molecular Weight: 369.401 g/mol	logS: -5.6227	SlogP: 3.90297	Reactive groups: 0

Topological Properties
Globularity: 0.0703757	Sterimol/B1: 2.10612	Sterimol/B2: 3.23783	Sterimol/B3: 5.03925
Sterimol/B4: 7.08804	Sterimol/L: 19.4787

Surface and Volume Properties
Accessible surface: 618.268	Positive charged surface: 335.234	Negative charged surface: 283.034	Volume: 326.625
Hydrophobic surface: 461.921	Hydrophilic surface: 156.347

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: no related molecules available.