MMsINC Database Search


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MMsINC code: MMs02791341

Type: Neutral
Formula: C₁₇H₁₈O₂S

SMILES:

SCCc1cc(ccc1)-c1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C17H18O2S/c18-17(19)8-7-13-3-1-5-15(11-13)16-6-2-4-14(12-16)9-10-20/h1-6,11-12,20H,7-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.715 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -4.74754	SlogP: 3.84304	Reactive groups: 1

Topological Properties
Globularity: 0.0566051	Sterimol/B1: 2.2504	Sterimol/B2: 2.56027	Sterimol/B3: 4.1854
Sterimol/B4: 7.75253	Sterimol/L: 17.6697

Surface and Volume Properties
Accessible surface: 556.09	Positive charged surface: 301.487	Negative charged surface: 243.531	Volume: 284
Hydrophobic surface: 399.868	Hydrophilic surface: 156.222

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

MMs02791342
PUBCHEM-ZINC01256593