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MMsINC code: MMs02140106

Type: Neutral
Formula: C₁₄H₁₅NO₂S₂

SMILES:

s1c2c(cc1)C(N(S(=O)(=O)c1ccccc1)CC2)C

InChI:

InChI=1/C14H15NO2S2/c1-11-13-8-10-18-14(13)7-9-15(11)19(16,17)12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0911 kcal/mol

Physical Properties
Molecular Weight: 293.411 g/mol	logS: -3.38409	SlogP: 3.15157	Reactive groups: 0

Topological Properties
Globularity: 0.0848363	Sterimol/B1: 2.39297	Sterimol/B2: 3.34908	Sterimol/B3: 3.54648
Sterimol/B4: 6.20914	Sterimol/L: 14.1593

Surface and Volume Properties
Accessible surface: 469.024	Positive charged surface: 237.091	Negative charged surface: 231.933	Volume: 259.25
Hydrophobic surface: 409.587	Hydrophilic surface: 59.437

Pharmacophoric Properties
Hydrogen bond donors: 0	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.