MMsINC Database Search


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MMsINC code: MMs00265961

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(OCCC)cc1

InChI:

InChI=1/C16H19NO3S/c1-2-12-20-15-8-10-16(11-9-15)21(18,19)17-13-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9344 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.57012	SlogP: 3.2203	Reactive groups: 0

Topological Properties
Globularity: 0.0697097	Sterimol/B1: 2.35569	Sterimol/B2: 3.15495	Sterimol/B3: 4.48927
Sterimol/B4: 7.28405	Sterimol/L: 17.7333

Surface and Volume Properties
Accessible surface: 572.794	Positive charged surface: 335.729	Negative charged surface: 237.066	Volume: 289.75
Hydrophobic surface: 458.984	Hydrophilic surface: 113.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.