MMsINC Database Search


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MMsINC code: MMs03318672

Type: Neutral
Formula: C₁₄H₁₇NO₂S₂

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(cc1)CCC

InChI:

InChI=1/C14H17NO2S2/c1-2-4-12-6-8-14(9-7-12)19(16,17)15-11-13-5-3-10-18-13/h3,5-10,15H,2,4,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.30503 kcal/mol

Physical Properties
Molecular Weight: 295.427 g/mol	logS: -4.30179	SlogP: 3.44547	Reactive groups: 0

Topological Properties
Globularity: 0.0651871	Sterimol/B1: 3.15009	Sterimol/B2: 3.36588	Sterimol/B3: 3.82054
Sterimol/B4: 5.82456	Sterimol/L: 17.8227

Surface and Volume Properties
Accessible surface: 537.83	Positive charged surface: 278.204	Negative charged surface: 259.626	Volume: 273.75
Hydrophobic surface: 429.338	Hydrophilic surface: 108.492

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.