MMsINC Database Search


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MMsINC code: MMs00813104

Type: Neutral
Formula: C₁₈H₁₆O₂S

SMILES:

s1c(ccc1\C=C/1\C=C(OC\1=O)c1cc(ccc1C)C)C

InChI:

InChI=1/C18H16O2S/c1-11-4-5-12(2)16(8-11)17-10-14(18(19)20-17)9-15-7-6-13(3)21-15/h4-10H,1-3H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7212 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -6.15824	SlogP: 4.65466	Reactive groups: 0

Topological Properties
Globularity: 0.0938792	Sterimol/B1: 2.28514	Sterimol/B2: 2.48302	Sterimol/B3: 5.21143
Sterimol/B4: 8.74604	Sterimol/L: 14.4254

Surface and Volume Properties
Accessible surface: 544.292	Positive charged surface: 290.996	Negative charged surface: 253.296	Volume: 289.375
Hydrophobic surface: 483.762	Hydrophilic surface: 60.53

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.