MMsINC Database Search


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MMsINC code: MMs02689893

Type: Neutral
Formula: C₁₀H₆N₂S

SMILES:

s1c2c3ncccc3cnc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9174 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -2.18451	SlogP: 2.8445	Reactive groups: 0

Topological Properties
Globularity: 1.43793e-07	Sterimol/B1: 2.18345	Sterimol/B2: 2.18655	Sterimol/B3: 3.83078
Sterimol/B4: 4.69078	Sterimol/L: 11.7146

Surface and Volume Properties
Accessible surface: 354.264	Positive charged surface: 198.038	Negative charged surface: 150.691	Volume: 169
Hydrophobic surface: 312.123	Hydrophilic surface: 42.141

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.