MMsINC Database Search


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MMsINC code: MMs00505459

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

S=C(N1CCOCC1)C=1COc2c(C=1)cccc2

InChI:

InChI=1/C14H15NO2S/c18-14(15-5-7-16-8-6-15)12-9-11-3-1-2-4-13(11)17-10-12/h1-4,9H,5-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1589 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.90303	SlogP: 2.122	Reactive groups: 0

Topological Properties
Globularity: 0.114258	Sterimol/B1: 2.93245	Sterimol/B2: 3.18185	Sterimol/B3: 4.62077
Sterimol/B4: 5.46072	Sterimol/L: 14.3733

Surface and Volume Properties
Accessible surface: 472.733	Positive charged surface: 306.695	Negative charged surface: 166.038	Volume: 246.125
Hydrophobic surface: 381.748	Hydrophilic surface: 90.985

Pharmacophoric Properties
Hydrogen bond donors: 0	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.