MMsINC Database Search


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MMsINC code: MMs02869735

Type: Neutral
Formula: C₁₅H₂₀O₂S

SMILES:

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

InChI:

InChI=1/C15H20O2S/c1-4-6-7-8-14(5-2)18(16,17)15-11-9-13(3)10-12-15/h4-5,9-12,14H,1-2,6-8H2,3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.99 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -4.21776	SlogP: 3.67962	Reactive groups: 0

Topological Properties
Globularity: 0.11901	Sterimol/B1: 2.13478	Sterimol/B2: 2.87719	Sterimol/B3: 4.57535
Sterimol/B4: 7.94457	Sterimol/L: 12.6737

Surface and Volume Properties
Accessible surface: 491.338	Positive charged surface: 273.934	Negative charged surface: 217.404	Volume: 265.125
Hydrophobic surface: 357.291	Hydrophilic surface: 134.047

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.