MMsINC Database Search


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MMsINC code: MMs02817431

Type: Neutral
Formula: C₉H₁₂N₂S₂

SMILES:

S(C(=S)Nc1nc(cc(c1)C)C)C

InChI:

InChI=1/C9H12N2S2/c1-6-4-7(2)10-8(5-6)11-9(12)13-3/h4-5H,1-3H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0023 kcal/mol

Physical Properties
Molecular Weight: 212.341 g/mol	logS: -3.7102	SlogP: 2.75824	Reactive groups: 0

Topological Properties
Globularity: 0.0208738	Sterimol/B1: 2.52468	Sterimol/B2: 2.52482	Sterimol/B3: 2.60843
Sterimol/B4: 6.23875	Sterimol/L: 13.5234

Surface and Volume Properties
Accessible surface: 422.59	Positive charged surface: 234.775	Negative charged surface: 187.815	Volume: 201
Hydrophobic surface: 303.806	Hydrophilic surface: 118.784

Pharmacophoric Properties
Hydrogen bond donors: 1	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.