MMsINC Database Search


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MMsINC code: MMs02922563

Type: Neutral
Formula: C₁₄H₁₇NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NC(CC)c1ccc(cc1)C

InChI:

InChI=1/C14H17NO2S2/c1-3-13(12-8-6-11(2)7-9-12)15-19(16,17)14-5-4-10-18-14/h4-10,13,15H,3H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8361 kcal/mol

Physical Properties
Molecular Weight: 295.427 g/mol	logS: -3.95867	SlogP: 3.58162	Reactive groups: 0

Topological Properties
Globularity: 0.137911	Sterimol/B1: 2.5047	Sterimol/B2: 2.93408	Sterimol/B3: 5.3223
Sterimol/B4: 6.33885	Sterimol/L: 15.1363

Surface and Volume Properties
Accessible surface: 500.299	Positive charged surface: 261.364	Negative charged surface: 238.935	Volume: 274
Hydrophobic surface: 413.98	Hydrophilic surface: 86.319

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: no related molecules available.