MMsINC Database Search


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MMsINC code: MMs02158847

Type: Neutral
Formula: C₁₅H₁₄N₂S₃

SMILES:

s1c2scc(c2c(C)c1-c1nc(SCC=C)ncc1)C

InChI:

InChI=1/C15H14N2S3/c1-4-7-18-15-16-6-5-11(17-15)13-10(3)12-9(2)8-19-14(12)20-13/h4-6,8H,1,7H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1447 kcal/mol

Physical Properties
Molecular Weight: 318.489 g/mol	logS: -7.01071	SlogP: 5.31474	Reactive groups: 0

Topological Properties
Globularity: 0.0171721	Sterimol/B1: 1.969	Sterimol/B2: 2.72327	Sterimol/B3: 2.98707
Sterimol/B4: 7.33121	Sterimol/L: 17.0879

Surface and Volume Properties
Accessible surface: 544.525	Positive charged surface: 272.294	Negative charged surface: 266.949	Volume: 287.25
Hydrophobic surface: 431.298	Hydrophilic surface: 113.227

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.