MMsINC Database Search


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MMsINC code: MMs00845028

Type: Neutral
Formula: C₁₈H₁₈OS

SMILES:

S1C(CC(=O)CC1c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H18OS/c1-13-7-9-15(10-8-13)18-12-16(19)11-17(20-18)14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.01 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -4.83617	SlogP: 5.06452	Reactive groups: 0

Topological Properties
Globularity: 0.104625	Sterimol/B1: 2.76195	Sterimol/B2: 3.41424	Sterimol/B3: 4.23282
Sterimol/B4: 7.13155	Sterimol/L: 14.6692

Surface and Volume Properties
Accessible surface: 504.234	Positive charged surface: 285.132	Negative charged surface: 219.102	Volume: 282.625
Hydrophobic surface: 448.238	Hydrophilic surface: 55.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.