MMsINC Database Search


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MMsINC code: MMs02349397

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

S1(=O)(=O)CCCCC1c1ccccc1

InChI:

InChI=1/C11H14O2S/c12-14(13)9-5-4-8-11(14)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.267 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -2.22376	SlogP: 2.4219	Reactive groups: 0

Topological Properties
Globularity: 0.17507	Sterimol/B1: 3.49115	Sterimol/B2: 3.59915	Sterimol/B3: 4.02148
Sterimol/B4: 4.57392	Sterimol/L: 12.1869

Surface and Volume Properties
Accessible surface: 392.377	Positive charged surface: 227.672	Negative charged surface: 164.705	Volume: 198
Hydrophobic surface: 335.532	Hydrophilic surface: 56.845

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.