MMsINC Database Search


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MMsINC code: MMs02009026

Type: Neutral
Formula: C₂₀H₁₄N₄O₃S

SMILES:

s1c(ccc1[N+](=O)[O-])\C=C\C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc
2

InChI:

InChI=1/C20H14N4O3S/c25-18(10-8-15-9-11-19(28-15)24(26)27)21-14-5-3-4-13(12-14)20-22-16-6-1-2-7-17(16)23-20/h1-12H,(H,21,25)(H,22,23)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0732 kcal/mol

Physical Properties
Molecular Weight: 390.423 g/mol	logS: -7.87421	SlogP: 4.8515	Reactive groups: 0

Topological Properties
Globularity: 0.0102749	Sterimol/B1: 2.99679	Sterimol/B2: 3.11608	Sterimol/B3: 3.41384
Sterimol/B4: 8.94832	Sterimol/L: 20.7244

Surface and Volume Properties
Accessible surface: 646.862	Positive charged surface: 293.885	Negative charged surface: 352.977	Volume: 342.25
Hydrophobic surface: 481.642	Hydrophilic surface: 165.22

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.