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MMsINC code: MMs01950722

Type: Neutral
Formula: C₁₄H₁₀N₄O₃S

SMILES:

S(CC(=O)c1cc([N+](=O)[O-])ccc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C14H10N4O3S/c19-12(9-3-1-4-10(7-9)18(20)21)8-22-14-16-11-5-2-6-15-13(11)17-14/h1-7H,8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1995 kcal/mol

Physical Properties
Molecular Weight: 314.325 g/mol	logS: -6.29612	SlogP: 2.8411	Reactive groups: 0

Topological Properties
Globularity: 0.00237576	Sterimol/B1: 2.3715	Sterimol/B2: 2.3776	Sterimol/B3: 2.55352
Sterimol/B4: 6.15666	Sterimol/L: 18.4585

Surface and Volume Properties
Accessible surface: 531.868	Positive charged surface: 257.082	Negative charged surface: 274.787	Volume: 264.125
Hydrophobic surface: 304.712	Hydrophilic surface: 227.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.