MMsINC Database Search


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MMsINC code: MMs00177251

Type: Neutral
Formula: C₁₄H₁₇NO₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C14H17NO2S2/c1-3-11-7-5-8-12(4-2)14(11)15-19(16,17)13-9-6-10-18-13/h5-10,15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7897 kcal/mol

Physical Properties
Molecular Weight: 295.427 g/mol	logS: -4.36311	SlogP: 3.67364	Reactive groups: 0

Topological Properties
Globularity: 0.138132	Sterimol/B1: 3.25274	Sterimol/B2: 3.3605	Sterimol/B3: 4.343
Sterimol/B4: 6.67174	Sterimol/L: 12.7072

Surface and Volume Properties
Accessible surface: 470.439	Positive charged surface: 257.013	Negative charged surface: 213.425	Volume: 268.875
Hydrophobic surface: 384.233	Hydrophilic surface: 86.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.