MMsINC Database Search


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MMsINC code: MMs02840237

Type: Neutral
Formula: C₁₈H₂₇NO₂S

SMILES:

S(CCCC)c1ccc(cc1)C(OCCN1CCCCC1)=O

InChI:

InChI=1/C18H27NO2S/c1-2-3-15-22-17-9-7-16(8-10-17)18(20)21-14-13-19-11-5-4-6-12-19/h7-10H,2-6,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0011 kcal/mol

Physical Properties
Molecular Weight: 321.485 g/mol	logS: -4.48425	SlogP: 4.2215	Reactive groups: 0

Topological Properties
Globularity: 0.049203	Sterimol/B1: 3.04925	Sterimol/B2: 3.70326	Sterimol/B3: 4.26105
Sterimol/B4: 8.02089	Sterimol/L: 17.7625

Surface and Volume Properties
Accessible surface: 639.093	Positive charged surface: 459.374	Negative charged surface: 179.72	Volume: 333.625
Hydrophobic surface: 544.678	Hydrophilic surface: 94.415

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02840238
PUBCHEM-ZINC01997668