MMsINC Database Search


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MMsINC code: MMs01033796

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1c(ccc1C(O)=O)CNCCc1ccccc1

InChI:

InChI=1/C14H15NO2S/c16-14(17)13-7-6-12(18-13)10-15-9-8-11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8241 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.88374	SlogP: 3.04497	Reactive groups: 0

Topological Properties
Globularity: 0.0297279	Sterimol/B1: 3.07101	Sterimol/B2: 3.34994	Sterimol/B3: 3.58948
Sterimol/B4: 4.05391	Sterimol/L: 17.54

Surface and Volume Properties
Accessible surface: 519.5	Positive charged surface: 288.354	Negative charged surface: 231.146	Volume: 253.875
Hydrophobic surface: 395.99	Hydrophilic surface: 123.51

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.