MMsINC Database Search


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MMsINC code: MMs02791569

Type: Neutral
Formula: C₁₇H₁₈O₂S

SMILES:

SCCc1ccccc1-c1cc(ccc1)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6469 kcal/mol

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

Topological Properties
Globularity: 0.130239	Sterimol/B1: 3.14413	Sterimol/B2: 3.6047	Sterimol/B3: 4.52651
Sterimol/B4: 8.20757	Sterimol/L: 14.6885

Surface and Volume Properties
Accessible surface: 532.924	Positive charged surface: 310.245	Negative charged surface: 220.46	Volume: 284.875
Hydrophobic surface: 381.58	Hydrophilic surface: 151.344

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

MMs02791570
PUBCHEM-ZINC01257217