MMsINC Database Search


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MMsINC code: MMs00811595

Type: Neutral
Formula: C₁₉H₁₆O₂S

SMILES:

S(C)c1ccc(cc1)\C=C/1\C=C(OC\1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H16O2S/c1-13-3-7-15(8-4-13)18-12-16(19(20)21-18)11-14-5-9-17(22-2)10-6-14/h3-12H,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.914 kcal/mol

Physical Properties
Molecular Weight: 308.401 g/mol	logS: -6.58566	SlogP: 4.69822	Reactive groups: 0

Topological Properties
Globularity: 0.0188255	Sterimol/B1: 2.56172	Sterimol/B2: 3.15596	Sterimol/B3: 3.92583
Sterimol/B4: 8.49628	Sterimol/L: 15.8574

Surface and Volume Properties
Accessible surface: 571.065	Positive charged surface: 289.825	Negative charged surface: 281.24	Volume: 300.125
Hydrophobic surface: 463.561	Hydrophilic surface: 107.504

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.