MMsINC Database Search


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MMsINC code: MMs02687552

Type: Neutral
Formula: C₁₆H₁₂O₂S₂

SMILES:

s1cccc1C=1OC(=O)/C(/C=1)=C\c1ccc(SC)cc1

InChI:

InChI=1/C16H12O2S2/c1-19-13-6-4-11(5-7-13)9-12-10-14(18-16(12)17)15-3-2-8-20-15/h2-10H,1H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1832 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -5.91841	SlogP: 4.4513	Reactive groups: 0

Topological Properties
Globularity: 0.0171352	Sterimol/B1: 2.05423	Sterimol/B2: 2.60273	Sterimol/B3: 2.88617
Sterimol/B4: 6.51957	Sterimol/L: 17.6195

Surface and Volume Properties
Accessible surface: 526.299	Positive charged surface: 242.46	Negative charged surface: 283.839	Volume: 273.75
Hydrophobic surface: 436.567	Hydrophilic surface: 89.732

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.