MMsINC Database Search


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MMsINC code: MMs00279124

Type: Neutral
Formula: C₁₅H₁₉NO₄S₂

SMILES:

S(=O)(=O)(NCCSCc1occc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C15H19NO4S2/c1-12-10-14(5-6-15(12)19-2)22(17,18)16-7-9-21-11-13-4-3-8-20-13/h3-6,8,10,16H,7,9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0846 kcal/mol

Physical Properties
Molecular Weight: 341.452 g/mol	logS: -3.94506	SlogP: 3.07472	Reactive groups: 0

Topological Properties
Globularity: 0.0684343	Sterimol/B1: 2.2149	Sterimol/B2: 5.14043	Sterimol/B3: 5.8212
Sterimol/B4: 6.17842	Sterimol/L: 17.4234

Surface and Volume Properties
Accessible surface: 606.089	Positive charged surface: 361.935	Negative charged surface: 244.154	Volume: 307.875
Hydrophobic surface: 470.839	Hydrophilic surface: 135.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.