MMsINC Database Search


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MMsINC code: MMs02442281

Type: Neutral
Formula: C₁₀H₆N₂S

SMILES:

s1c2c(nccc2)c2cccnc12

InChI:

InChI=1/C10H6N2S/c1-3-7-9-8(4-2-5-11-9)13-10(7)12-6-1/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4809 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -2.94901	SlogP: 2.8445	Reactive groups: 0

Topological Properties
Globularity: 1.87134e-07	Sterimol/B1: 2.18409	Sterimol/B2: 2.18591	Sterimol/B3: 2.94252
Sterimol/B4: 5.30159	Sterimol/L: 11.9625

Surface and Volume Properties
Accessible surface: 356.201	Positive charged surface: 204.245	Negative charged surface: 146.133	Volume: 169.125
Hydrophobic surface: 312.744	Hydrophilic surface: 43.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.