MMsINC Database Search


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MMsINC code: MMs02345653

Type: Neutral
Formula: C₁₇H₁₄O₂S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)\C=C/1\C=Cc2c\1cccc2

InChI:

InChI=1/C17H14O2S/c1-20(18,19)16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)15/h2-12H,1H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3407 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -4.72411	SlogP: 3.6575	Reactive groups: 0

Topological Properties
Globularity: 0.0627204	Sterimol/B1: 2.50081	Sterimol/B2: 3.7643	Sterimol/B3: 4.29272
Sterimol/B4: 6.31222	Sterimol/L: 14.0141

Surface and Volume Properties
Accessible surface: 493.9	Positive charged surface: 244.985	Negative charged surface: 248.915	Volume: 266.75
Hydrophobic surface: 428.523	Hydrophilic surface: 65.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.