MMsINC Database Search


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MMsINC code: MMs02196176

Type: Neutral
Formula: C₁₁H₁₂N₂S₂

SMILES:

SC(=S)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H12N2S2/c14-11(15)12-6-5-8-7-13-10-4-2-1-3-9(8)10/h1-4,7,13H,5-6H2,(H2,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4468 kcal/mol

Physical Properties
Molecular Weight: 236.363 g/mol	logS: -4.16176	SlogP: 2.51467	Reactive groups: 0

Topological Properties
Globularity: 0.0726469	Sterimol/B1: 2.54718	Sterimol/B2: 3.0172	Sterimol/B3: 4.69249
Sterimol/B4: 6.60561	Sterimol/L: 14.2419

Surface and Volume Properties
Accessible surface: 455.534	Positive charged surface: 223.746	Negative charged surface: 227.069	Volume: 221.375
Hydrophobic surface: 263.378	Hydrophilic surface: 192.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.