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MMsINC code: MMs03093955

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

S(=O)(c1ccccc1CC(N)C)c1ccccc1

InChI:

InChI=1/C15H17NOS/c1-12(16)11-13-7-5-6-10-15(13)18(17)14-8-3-2-4-9-14/h2-10,12H,11,16H2,1H3/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5572 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -3.55251	SlogP: 2.74297	Reactive groups: 0

Topological Properties
Globularity: 0.188553	Sterimol/B1: 2.31322	Sterimol/B2: 3.90437	Sterimol/B3: 3.91918
Sterimol/B4: 8.3607	Sterimol/L: 11.7058

Surface and Volume Properties
Accessible surface: 467.722	Positive charged surface: 271.939	Negative charged surface: 195.782	Volume: 261.25
Hydrophobic surface: 365.05	Hydrophilic surface: 102.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03093956
PUBCHEM-ZINC04146783