MMsINC Database Search


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MMsINC code: MMs02689902

Type: Neutral
Formula: C₁₀H₆N₂S

SMILES:

s1c2c3c(ncc2cc1)ccnc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9364 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -2.21571	SlogP: 2.8445	Reactive groups: 0

Topological Properties
Globularity: 3.94946e-07	Sterimol/B1: 2.18381	Sterimol/B2: 2.18619	Sterimol/B3: 3.36476
Sterimol/B4: 5.02842	Sterimol/L: 11.6968

Surface and Volume Properties
Accessible surface: 349.481	Positive charged surface: 207.671	Negative charged surface: 130.739	Volume: 169
Hydrophobic surface: 312.074	Hydrophilic surface: 37.407

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.