MMsINC Database Search


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MMsINC code: MMs02349393

Type: Neutral
Formula: C₁₇H₁₈O₂S

SMILES:

S(=O)(=O)(C1CC1c1c(cccc1C)C)c1ccccc1

InChI:

InChI=1/C17H18O2S/c1-12-7-6-8-13(2)17(12)15-11-16(15)20(18,19)14-9-4-3-5-10-14/h3-10,15-16H,11H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4062 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -4.52795	SlogP: 3.63324	Reactive groups: 0

Topological Properties
Globularity: 0.0808259	Sterimol/B1: 1.969	Sterimol/B2: 3.04283	Sterimol/B3: 4.28022
Sterimol/B4: 6.82003	Sterimol/L: 14.5363

Surface and Volume Properties
Accessible surface: 504.551	Positive charged surface: 270.116	Negative charged surface: 234.436	Volume: 279.125
Hydrophobic surface: 447.881	Hydrophilic surface: 56.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.