MMsINC Database Search


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MMsINC code: MMs02817429

Type: Neutral
Formula: C₈H₁₀N₂S₂

SMILES:

S(C(=S)Nc1nccc(c1)C)C

InChI:

InChI=1/C8H10N2S2/c1-6-3-4-9-7(5-6)10-8(11)12-2/h3-5H,1-2H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1634 kcal/mol

Physical Properties
Molecular Weight: 198.314 g/mol	logS: -3.39681	SlogP: 2.44982	Reactive groups: 0

Topological Properties
Globularity: 0.0143972	Sterimol/B1: 2.47263	Sterimol/B2: 2.52596	Sterimol/B3: 2.80307
Sterimol/B4: 5.15212	Sterimol/L: 13.5197

Surface and Volume Properties
Accessible surface: 395.713	Positive charged surface: 222.574	Negative charged surface: 173.138	Volume: 182.625
Hydrophobic surface: 271.034	Hydrophilic surface: 124.679

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.