MMsINC Database Search


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MMsINC code: MMs02052042

Type: Neutral
Formula: C₁₅H₁₅NO₄S₂

SMILES:

S(=O)(=O)(C)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1

InChI:

InChI=1/C15H15NO4S2/c1-21(17,18)13-6-4-7-14(11-13)22(19,20)16-10-9-12-5-2-3-8-15(12)16/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.522 kcal/mol

Physical Properties
Molecular Weight: 337.42 g/mol	logS: -3.44686	SlogP: 1.84147	Reactive groups: 0

Topological Properties
Globularity: 0.0961712	Sterimol/B1: 3.94427	Sterimol/B2: 4.06031	Sterimol/B3: 4.30825
Sterimol/B4: 5.41327	Sterimol/L: 15.2599

Surface and Volume Properties
Accessible surface: 519.828	Positive charged surface: 261.775	Negative charged surface: 258.053	Volume: 285.875
Hydrophobic surface: 400.372	Hydrophilic surface: 119.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.