MMsINC Database Search


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MMsINC code: MMs02477413

Type: Neutral
Formula: C₁₅H₁₁OS₂+

SMILES:

[S+]=1C(c2ccccc2)C(SC=1c1ccccc1)=O

InChI:

InChI=1/C15H11OS2/c16-14-13(11-7-3-1-4-8-11)17-15(18-14)12-9-5-2-6-10-12/h1-10,13H/q+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1158 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -5.56887	SlogP: 3.3574	Reactive groups: 0

Topological Properties
Globularity: 0.0903012	Sterimol/B1: 2.53881	Sterimol/B2: 3.11095	Sterimol/B3: 4.28533
Sterimol/B4: 5.99821	Sterimol/L: 14.8648

Surface and Volume Properties
Accessible surface: 477.652	Positive charged surface: 213.361	Negative charged surface: 264.291	Volume: 250.25
Hydrophobic surface: 376.308	Hydrophilic surface: 101.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.