MMsINC Database Search


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MMsINC code: MMs02689830

Type: Neutral
Formula: C₁₃H₁₄OS₂

SMILES:

s1cc(C(=O)c2csc(C)c2C)c(C)c1C

InChI:

InChI=1/C13H14OS2/c1-7-9(3)15-5-11(7)13(14)12-6-16-10(4)8(12)2/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4996 kcal/mol

Physical Properties
Molecular Weight: 250.386 g/mol	logS: -3.71291	SlogP: 4.27428	Reactive groups: 0

Topological Properties
Globularity: 0.102043	Sterimol/B1: 2.51901	Sterimol/B2: 3.02601	Sterimol/B3: 4.60831
Sterimol/B4: 5.22514	Sterimol/L: 13.6547

Surface and Volume Properties
Accessible surface: 455.142	Positive charged surface: 212.677	Negative charged surface: 242.465	Volume: 238.5
Hydrophobic surface: 433.292	Hydrophilic surface: 21.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.