MMsINC Database Search


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MMsINC code: MMs00593946

Type: Neutral
Formula: C₁₉H₁₆O₂S₂

SMILES:

s1cccc1\C=C\1/CC2CC(C\C(=C/c3sccc3)\C2=O)C/1=O

InChI:

InChI=1/C19H16O2S2/c20-18-13-7-12(8-14(18)10-16-3-1-5-22-16)19(21)15(9-13)11-17-4-2-6-23-17/h1-6,10-13H,7-9H2/b14-10-,15-11+/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.565 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -4.20945	SlogP: 4.8447	Reactive groups: 1

Topological Properties
Globularity: 0.192137	Sterimol/B1: 3.26823	Sterimol/B2: 3.44378	Sterimol/B3: 4.39495
Sterimol/B4: 7.62773	Sterimol/L: 13.5382

Surface and Volume Properties
Accessible surface: 546.219	Positive charged surface: 277.119	Negative charged surface: 269.1	Volume: 305.5
Hydrophobic surface: 503.648	Hydrophilic surface: 42.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.