MMsINC Database Search


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MMsINC code: MMs01033832

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

s1c(CNCC(C)c2ccccc2)c(cc1C(O)=O)C

InChI:

InChI=1/C16H19NO2S/c1-11-8-14(16(18)19)20-15(11)10-17-9-12(2)13-6-4-3-5-7-13/h3-8,12,17H,9-10H2,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1622 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.24598	SlogP: 3.91442	Reactive groups: 0

Topological Properties
Globularity: 0.0577327	Sterimol/B1: 2.20704	Sterimol/B2: 3.46374	Sterimol/B3: 4.15738
Sterimol/B4: 6.77661	Sterimol/L: 17.4982

Surface and Volume Properties
Accessible surface: 553.224	Positive charged surface: 311.012	Negative charged surface: 242.213	Volume: 285.375
Hydrophobic surface: 421.362	Hydrophilic surface: 131.862

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.