MMsINC Database Search


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MMsINC code: MMs02750345

Type: Neutral
Formula: C₂₀H₁₄N₄O₂S

SMILES:

S(c1ncc([N+](=O)[O-])cc1)c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H14N4O2S/c25-24(26)16-11-12-17(21-13-16)27-20-22-18(14-7-3-1-4-8-14)19(23-20)15-9-5-2-6-10-15/h1-13H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.676 kcal/mol

Physical Properties
Molecular Weight: 374.424 g/mol	logS: -8.06981	SlogP: 5.1981	Reactive groups: 0

Topological Properties
Globularity: 0.0305784	Sterimol/B1: 2.86487	Sterimol/B2: 3.19376	Sterimol/B3: 4.05168
Sterimol/B4: 7.63955	Sterimol/L: 17.5985

Surface and Volume Properties
Accessible surface: 608.541	Positive charged surface: 301.163	Negative charged surface: 307.379	Volume: 339.5
Hydrophobic surface: 475.289	Hydrophilic surface: 133.252

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.