MMsINC Database Search


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MMsINC code: MMs02849763

Type: Neutral
Formula: C₁₃H₁₅NO₂S

SMILES:

s1cc(c2cc(OC)ccc12)CCNC(=O)C

InChI:

InChI=1/C13H15NO2S/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.953 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.15065	SlogP: 2.58847	Reactive groups: 0

Topological Properties
Globularity: 0.0476227	Sterimol/B1: 3.26464	Sterimol/B2: 3.4266	Sterimol/B3: 3.47951
Sterimol/B4: 7.30304	Sterimol/L: 14.0093

Surface and Volume Properties
Accessible surface: 478.797	Positive charged surface: 299.394	Negative charged surface: 174.929	Volume: 240.375
Hydrophobic surface: 413.006	Hydrophilic surface: 65.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.