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MMsINC code: MMs01634993

Type: Neutral
Formula: C₁₄H₁₃N₄O₃S+

SMILES:

S(=O)(=O)(N)c1cc(NC(=O)c2cc3[nH+]c[nH]c3cc2)ccc1

InChI:

InChI=1/C14H12N4O3S/c15-22(20,21)11-3-1-2-10(7-11)18-14(19)9-4-5-12-13(6-9)17-8-16-12/h1-8H,(H,16,17)(H,18,19)(H2,15,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2039 kcal/mol

Physical Properties
Molecular Weight: 317.349 g/mol	logS: -3.97679	SlogP: 0.8817	Reactive groups: 0

Topological Properties
Globularity: 0.0260438	Sterimol/B1: 2.41475	Sterimol/B2: 2.47271	Sterimol/B3: 3.86881
Sterimol/B4: 6.31189	Sterimol/L: 17.1744

Surface and Volume Properties
Accessible surface: 532.375	Positive charged surface: 316.936	Negative charged surface: 215.439	Volume: 272.375
Hydrophobic surface: 250.978	Hydrophilic surface: 281.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01634995
ENAMINE-ZINC05696210