MMsINC Database Search


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MMsINC code: MMs03240631

Type: Neutral
Formula: C₉H₉NS₂

SMILES:

S1c2c(N(CC)C1=S)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1067 kcal/mol

Physical Properties
Molecular Weight: 195.31 g/mol	logS: -3.91058	SlogP: 2.9035	Reactive groups: 0

Topological Properties
Globularity: 0.0726507	Sterimol/B1: 2.06271	Sterimol/B2: 2.9354	Sterimol/B3: 3.38403
Sterimol/B4: 5.86646	Sterimol/L: 10.7575

Surface and Volume Properties
Accessible surface: 366.306	Positive charged surface: 170.516	Negative charged surface: 195.79	Volume: 179.375
Hydrophobic surface: 230.636	Hydrophilic surface: 135.67

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.