MMsINC Database Search


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MMsINC code: MMs02285742

Type: Neutral
Formula: C₁₅H₁₈O₂S₂

SMILES:

S1CCSC12CC(C(O)=O)C(CC2)c1ccccc1

InChI:

InChI=1/C15H18O2S2/c16-14(17)13-10-15(18-8-9-19-15)7-6-12(13)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7362 kcal/mol

Physical Properties
Molecular Weight: 294.439 g/mol	logS: -3.9895	SlogP: 3.8312	Reactive groups: 0

Topological Properties
Globularity: 0.158499	Sterimol/B1: 2.867	Sterimol/B2: 3.20745	Sterimol/B3: 4.77604
Sterimol/B4: 6.05023	Sterimol/L: 14.4491

Surface and Volume Properties
Accessible surface: 488.974	Positive charged surface: 310.018	Negative charged surface: 178.955	Volume: 271.75
Hydrophobic surface: 357.132	Hydrophilic surface: 131.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02285743
NCID-ZINC01644714