MMsINC Database Search


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MMsINC code: MMs01229777

Type: Neutral
Formula: C₉H₉NS₂

SMILES:

s1c2c(nc1SCC)cccc2

InChI:

InChI=1/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7509 kcal/mol

Physical Properties
Molecular Weight: 195.31 g/mol	logS: -4.02034	SlogP: 3.4083	Reactive groups: 0

Topological Properties
Globularity: 0.0127679	Sterimol/B1: 2.37511	Sterimol/B2: 2.37529	Sterimol/B3: 3.86627
Sterimol/B4: 4.01259	Sterimol/L: 13.2442

Surface and Volume Properties
Accessible surface: 389.691	Positive charged surface: 205.144	Negative charged surface: 184.546	Volume: 183.125
Hydrophobic surface: 291.92	Hydrophilic surface: 97.771

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.