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MMsINC code: MMs01604467

Type: Neutral
Formula: C₁₅H₁₃N₄O₃S+

SMILES:

S(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C15H12N4O3S/c1-23-13-7-6-9(8-12(13)19(21)22)14(20)18-15-16-10-4-2-3-5-11(10)17-15/h2-8H,1H3,(H2,16,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8232 kcal/mol

Physical Properties
Molecular Weight: 329.36 g/mol	logS: -6.16355	SlogP: 2.8644	Reactive groups: 0

Topological Properties
Globularity: 0.0142936	Sterimol/B1: 2.34365	Sterimol/B2: 2.77615	Sterimol/B3: 3.73344
Sterimol/B4: 6.26823	Sterimol/L: 18.2327

Surface and Volume Properties
Accessible surface: 552.92	Positive charged surface: 279.892	Negative charged surface: 273.028	Volume: 286.375
Hydrophobic surface: 327.09	Hydrophilic surface: 225.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs01604468
ENAMINE-ZINC05263142