MMsINC Database Search


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MMsINC code: MMs02660636

Type: Neutral
Formula: C₁₄H₁₂OS₂

SMILES:

s1c2SCc3c(Cc2cc1C(=O)C)cccc3

InChI:

InChI=1/C14H12OS2/c1-9(15)13-7-12-6-10-4-2-3-5-11(10)8-16-14(12)17-13/h2-5,7H,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3921 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -4.76181	SlogP: 4.41357	Reactive groups: 0

Topological Properties
Globularity: 0.089145	Sterimol/B1: 2.47882	Sterimol/B2: 4.11132	Sterimol/B3: 4.27282
Sterimol/B4: 4.56204	Sterimol/L: 13.9181

Surface and Volume Properties
Accessible surface: 448.378	Positive charged surface: 227.869	Negative charged surface: 220.509	Volume: 238.875
Hydrophobic surface: 363.073	Hydrophilic surface: 85.305

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.