MMsINC Database Search


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MMsINC code: MMs01650795

Type: Neutral
Formula: C₂₀H₁₅N₃O₄S

SMILES:

S(c1ccc(cc1[N+](=O)[O-])\C=C\C(=O)c1ccc(OC)cc1)c1ncccn1

InChI:

InChI=1/C20H15N3O4S/c1-27-16-7-5-15(6-8-16)18(24)9-3-14-4-10-19(17(13-14)23(25)26)28-20-21-11-2-12-22-20/h2-13H,1H3/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.258 kcal/mol

Physical Properties
Molecular Weight: 393.423 g/mol	logS: -7.15398	SlogP: 4.4407	Reactive groups: 1

Topological Properties
Globularity: 0.0460013	Sterimol/B1: 2.10606	Sterimol/B2: 3.97792	Sterimol/B3: 4.44715
Sterimol/B4: 7.45212	Sterimol/L: 19.7395

Surface and Volume Properties
Accessible surface: 642.535	Positive charged surface: 352.372	Negative charged surface: 290.163	Volume: 349
Hydrophobic surface: 480.188	Hydrophilic surface: 162.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.