MMsINC Database Search


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MMsINC code: MMs02675398

Type: Neutral
Formula: C₁₃H₉NS₂

SMILES:

s1c2c(nc1Sc1ccccc1)cccc2

InChI:

InChI=1/C13H9NS2/c1-2-6-10(7-3-1)15-13-14-11-8-4-5-9-12(11)16-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2884 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -5.51699	SlogP: 4.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0774097	Sterimol/B1: 3.13735	Sterimol/B2: 3.60587	Sterimol/B3: 3.67173
Sterimol/B4: 5.38919	Sterimol/L: 13.9183

Surface and Volume Properties
Accessible surface: 445.488	Positive charged surface: 217.36	Negative charged surface: 228.127	Volume: 223.625
Hydrophobic surface: 413.952	Hydrophilic surface: 31.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.