MMsINC Database Search


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MMsINC code: MMs02092234

Type: Neutral
Formula: C₈H₁₀N₂S₂

SMILES:

S(C(=S)NCc1cccnc1)C

InChI:

InChI=1/C8H10N2S2/c1-12-8(11)10-6-7-3-2-4-9-5-7/h2-5H,6H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9567 kcal/mol

Physical Properties
Molecular Weight: 198.314 g/mol	logS: -2.55567	SlogP: 2.0855	Reactive groups: 0

Topological Properties
Globularity: 0.0644514	Sterimol/B1: 3.07183	Sterimol/B2: 3.26546	Sterimol/B3: 3.93406
Sterimol/B4: 4.38093	Sterimol/L: 13.7217

Surface and Volume Properties
Accessible surface: 397.804	Positive charged surface: 229.651	Negative charged surface: 168.153	Volume: 184.25
Hydrophobic surface: 258.725	Hydrophilic surface: 139.079

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.