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MMsINC code: MMs02791376

Type: Neutral
Formula: C₁₇H₁₈O₂S

SMILES:

S(CC)c1ccc(cc1)-c1cc(ccc1)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6558 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -5.07266	SlogP: 4.48277	Reactive groups: 0

Topological Properties
Globularity: 0.0237036	Sterimol/B1: 2.88253	Sterimol/B2: 3.00324	Sterimol/B3: 3.47363
Sterimol/B4: 7.04621	Sterimol/L: 16.5409

Surface and Volume Properties
Accessible surface: 551.431	Positive charged surface: 300.613	Negative charged surface: 238.89	Volume: 283.75
Hydrophobic surface: 393.647	Hydrophilic surface: 157.784

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

MMs02791377
PUBCHEM-ZINC01256683