MMsINC Database Search


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MMsINC code: MMs02005938

Type: Neutral
Formula: C₁₆H₂₀OS

SMILES:

s1cccc1C(=O)CC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C16H20OS/c17-14(15-2-1-3-18-15)10-16-7-11-4-12(8-16)6-13(5-11)9-16/h1-3,11-13H,4-10H2/t11-,12+,13-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3449 kcal/mol

Physical Properties
Molecular Weight: 260.401 g/mol	logS: -6.03645	SlogP: 4.5373	Reactive groups: 0

Topological Properties
Globularity: 0.129031	Sterimol/B1: 3.54231	Sterimol/B2: 3.62322	Sterimol/B3: 3.62591
Sterimol/B4: 4.27731	Sterimol/L: 13.7049

Surface and Volume Properties
Accessible surface: 456.626	Positive charged surface: 296.605	Negative charged surface: 160.021	Volume: 253.5
Hydrophobic surface: 441.744	Hydrophilic surface: 14.882

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.