MMsINC Database Search


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MMsINC code: MMs02349336

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

S1(=O)(=O)c2c(NC(C1C)c1ccccc1)c(ccc2)C

InChI:

InChI=1/C16H17NO2S/c1-11-7-6-10-14-15(11)17-16(12(2)20(14,18)19)13-8-4-3-5-9-13/h3-10,12,16-17H,1-2H3/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3372 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.72645	SlogP: 3.41952	Reactive groups: 0

Topological Properties
Globularity: 0.0975499	Sterimol/B1: 2.08165	Sterimol/B2: 3.30728	Sterimol/B3: 3.53956
Sterimol/B4: 7.71236	Sterimol/L: 14.0206

Surface and Volume Properties
Accessible surface: 488.191	Positive charged surface: 259.154	Negative charged surface: 229.037	Volume: 269.375
Hydrophobic surface: 406.139	Hydrophilic surface: 82.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.