MMsINC Database Search


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MMsINC code: MMs03773193

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

s1c(ccc1C)C(N1CCCCC1C(O)=O)c1ccccc1

InChI:

InChI=1/C18H21NO2S/c1-13-10-11-16(22-13)17(14-7-3-2-4-8-14)19-12-6-5-9-15(19)18(20)21/h2-4,7-8,10-11,15,17H,5-6,9,12H2,1H3,(H,20,21)/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2067 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -3.89428	SlogP: 4.18052	Reactive groups: 0

Topological Properties
Globularity: 0.228747	Sterimol/B1: 2.47841	Sterimol/B2: 5.24714	Sterimol/B3: 5.34366
Sterimol/B4: 6.83743	Sterimol/L: 12.5598

Surface and Volume Properties
Accessible surface: 532.043	Positive charged surface: 341.499	Negative charged surface: 190.545	Volume: 304
Hydrophobic surface: 471.746	Hydrophilic surface: 60.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.