MMsINC Database Search


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MMsINC code: MMs03666671

Type: Neutral
Formula: C₈H₁₁NS₂

SMILES:

S1CCNC1c1sc(cc1)C

InChI:

InChI=1/C8H11NS2/c1-6-2-3-7(11-6)8-9-4-5-10-8/h2-3,8-9H,4-5H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0058 kcal/mol

Physical Properties
Molecular Weight: 185.315 g/mol	logS: -2.26689	SlogP: 2.48702	Reactive groups: 0

Topological Properties
Globularity: 0.0705117	Sterimol/B1: 2.47954	Sterimol/B2: 3.09526	Sterimol/B3: 3.57459
Sterimol/B4: 5.1363	Sterimol/L: 11.7723

Surface and Volume Properties
Accessible surface: 373.688	Positive charged surface: 227.392	Negative charged surface: 146.296	Volume: 174.25
Hydrophobic surface: 313.111	Hydrophilic surface: 60.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.