MMsINC Database Search


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MMsINC code: MMs03873768

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(CC(=O)Nc1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C16H17NO3S/c1-12-8-9-14(10-13(12)2)17-16(18)11-21(19,20)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0807 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -4.46984	SlogP: 2.71584	Reactive groups: 0

Topological Properties
Globularity: 0.033519	Sterimol/B1: 3.06004	Sterimol/B2: 3.5964	Sterimol/B3: 3.73053
Sterimol/B4: 5.21639	Sterimol/L: 17.6184

Surface and Volume Properties
Accessible surface: 553.351	Positive charged surface: 300.39	Negative charged surface: 252.961	Volume: 282
Hydrophobic surface: 456.92	Hydrophilic surface: 96.431

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.