MMsINC Database Search


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MMsINC code: MMs03618705

Type: Neutral
Formula: C₁₃H₁₂N₂S₃

SMILES:

s1c2scc(c2c(C)c1-c1nc(SC)ncc1)C

InChI:

InChI=1/C13H12N2S3/c1-7-6-17-12-10(7)8(2)11(18-12)9-4-5-14-13(15-9)16-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3454 kcal/mol

Physical Properties
Molecular Weight: 292.451 g/mol	logS: -6.51448	SlogP: 4.75854	Reactive groups: 0

Topological Properties
Globularity: 0.0123417	Sterimol/B1: 2.3781	Sterimol/B2: 2.43725	Sterimol/B3: 2.51189
Sterimol/B4: 6.58384	Sterimol/L: 14.9576

Surface and Volume Properties
Accessible surface: 489.204	Positive charged surface: 238.135	Negative charged surface: 245.787	Volume: 259
Hydrophobic surface: 424.843	Hydrophilic surface: 64.361

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

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Ions/Tautomers related molecules: no related molecules available.