MMsINC Database Search


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MMsINC code: MMs02314590

Type: Neutral
Formula: C₁₇H₁₈S₃

SMILES:

S1C(SC(SC1c1ccccc1)(C)C)c1ccccc1

InChI:

InChI=1/C17H18S3/c1-17(2)19-15(13-9-5-3-6-10-13)18-16(20-17)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.205 kcal/mol

Physical Properties
Molecular Weight: 318.529 g/mol	logS: -6.72266	SlogP: 6.5243	Reactive groups: 0

Topological Properties
Globularity: 0.144366	Sterimol/B1: 2.36234	Sterimol/B2: 2.5486	Sterimol/B3: 5.56338
Sterimol/B4: 8.19586	Sterimol/L: 13.9628

Surface and Volume Properties
Accessible surface: 504.461	Positive charged surface: 257.185	Negative charged surface: 247.276	Volume: 299.375
Hydrophobic surface: 404.629	Hydrophilic surface: 99.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.