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MMsINC code: MMs02404210

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

SCCC(C(O)=O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O2S/c17-15(18)16(11-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,19H,11-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3083 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.123	SlogP: 3.3772	Reactive groups: 1

Topological Properties
Globularity: 0.366969	Sterimol/B1: 2.27661	Sterimol/B2: 3.37275	Sterimol/B3: 5.97728
Sterimol/B4: 8.36722	Sterimol/L: 11.5105

Surface and Volume Properties
Accessible surface: 478.973	Positive charged surface: 262.649	Negative charged surface: 216.324	Volume: 263.75
Hydrophobic surface: 362.126	Hydrophilic surface: 116.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02404211
NCID-ZINC04775688