MMsINC Database Search


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MMsINC code: MMs01033826

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

s1c(CNCCCc2ccccc2)c(cc1C(O)=O)C

InChI:

InChI=1/C16H19NO2S/c1-12-10-14(16(18)19)20-15(12)11-17-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10,17H,5,8-9,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9577 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.24598	SlogP: 3.74349	Reactive groups: 0

Topological Properties
Globularity: 0.0700584	Sterimol/B1: 2.11227	Sterimol/B2: 3.06128	Sterimol/B3: 4.43465
Sterimol/B4: 7.06466	Sterimol/L: 17.5592

Surface and Volume Properties
Accessible surface: 566.23	Positive charged surface: 329.325	Negative charged surface: 236.905	Volume: 287.125
Hydrophobic surface: 447.63	Hydrophilic surface: 118.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.