MMsINC Database Search


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MMsINC code: MMs02369188

Type: Neutral
Formula: C₁₈H₁₈O₂S

SMILES:

S1(=O)(=O)CC(=C(C1)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H18O2S/c1-13-3-7-15(8-4-13)17-11-21(19,20)12-18(17)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.711 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -4.85919	SlogP: 3.64264	Reactive groups: 0

Topological Properties
Globularity: 0.190099	Sterimol/B1: 2.41767	Sterimol/B2: 3.30823	Sterimol/B3: 3.83553
Sterimol/B4: 9.76505	Sterimol/L: 12.7316

Surface and Volume Properties
Accessible surface: 532.651	Positive charged surface: 317.779	Negative charged surface: 214.873	Volume: 291.875
Hydrophobic surface: 453.54	Hydrophilic surface: 79.111

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.