MMsINC Database Search


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MMsINC code: MMs02869734

Type: Neutral
Formula: C₁₆H₂₂O₂S

SMILES:

S(=O)(=O)(C(C(C)=C)CCCC=C)c1ccc(cc1)C

InChI:

InChI=1/C16H22O2S/c1-5-6-7-8-16(13(2)3)19(17,18)15-11-9-14(4)10-12-15/h5,9-12,16H,1-2,6-8H2,3-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6795 kcal/mol

Physical Properties
Molecular Weight: 278.416 g/mol	logS: -4.23471	SlogP: 4.06972	Reactive groups: 0

Topological Properties
Globularity: 0.0761254	Sterimol/B1: 3.1399	Sterimol/B2: 3.8007	Sterimol/B3: 4.26017
Sterimol/B4: 6.15534	Sterimol/L: 16.24

Surface and Volume Properties
Accessible surface: 532.045	Positive charged surface: 312.288	Negative charged surface: 219.757	Volume: 287.375
Hydrophobic surface: 413.497	Hydrophilic surface: 118.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.