MMsINC Database Search


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MMsINC code: MMs01714723

Type: Neutral
Formula: C₈H₁₀N₂S₂

SMILES:

s1cccc1C\N=C/1\SCCN\1

InChI:

InChI=1/C8H10N2S2/c1-2-7(11-4-1)6-10-8-9-3-5-12-8/h1-2,4H,3,5-6H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6705 kcal/mol

Physical Properties
Molecular Weight: 198.314 g/mol	logS: -2.62913	SlogP: 2.2069	Reactive groups: 0

Topological Properties
Globularity: 0.0810405	Sterimol/B1: 3.34065	Sterimol/B2: 3.57574	Sterimol/B3: 3.58234
Sterimol/B4: 3.92829	Sterimol/L: 12.6992

Surface and Volume Properties
Accessible surface: 393.232	Positive charged surface: 224.238	Negative charged surface: 168.994	Volume: 179.125
Hydrophobic surface: 288.694	Hydrophilic surface: 104.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.