MMsINC Database Search


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MMsINC code: MMs01602947

Type: Neutral
Formula: C₁₆H₁₃N₄O₂S+

SMILES:

s1c2[n+](nc1C)c/1c(CC\C\1=C\c1ccc([N+](=O)[O-])cc1)cn2

InChI:

InChI=1/C16H13N4O2S/c1-10-18-19-15-12(4-5-13(15)9-17-16(19)23-10)8-11-2-6-14(7-3-11)20(21)22/h2-3,6-9H,4-5H2,1H3/q+1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.957 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.94059	SlogP: 2.98019	Reactive groups: 0

Topological Properties
Globularity: 0.115127	Sterimol/B1: 2.27328	Sterimol/B2: 3.86644	Sterimol/B3: 4.93376
Sterimol/B4: 6.04569	Sterimol/L: 13.5452

Surface and Volume Properties
Accessible surface: 482.877	Positive charged surface: 257.584	Negative charged surface: 225.293	Volume: 281.375
Hydrophobic surface: 378.527	Hydrophilic surface: 104.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.