MMsINC Database Search


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MMsINC code: MMs01311580

Type: Tautomer
Formula: C₁₂H₁₆N₂S₂

SMILES:

s1c2c(nc1SCCCN(C)C)cccc2

InChI:

InChI=1/C12H16N2S2/c1-14(2)8-5-9-15-12-13-10-6-3-4-7-11(10)16-12/h3-4,6-7H,5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4354 kcal/mol

Physical Properties
Molecular Weight: 252.406 g/mol	logS: -3.79279	SlogP: 3.3401	Reactive groups: 0

Topological Properties
Globularity: 0.0208892	Sterimol/B1: 2.42856	Sterimol/B2: 2.98926	Sterimol/B3: 3.61998
Sterimol/B4: 4.94404	Sterimol/L: 16.9947

Surface and Volume Properties
Accessible surface: 493.79	Positive charged surface: 327.459	Negative charged surface: 166.332	Volume: 247.125
Hydrophobic surface: 417.51	Hydrophilic surface: 76.28

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01311579
ENAMINE-ZINC03218117