MMsINC Database Search


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MMsINC code: MMs00570270

Type: Neutral
Formula: C₁₂H₂₀N₂O₅S₂

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCCNS(=O)(=O)C)cc1

InChI:

InChI=1/C12H20N2O5S2/c1-10(2)14-21(17,18)12-6-4-11(5-7-12)19-9-8-13-20(3,15)16/h4-7,10,13-14H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.70206 kcal/mol

Physical Properties
Molecular Weight: 336.433 g/mol	logS: -1.73612	SlogP: 0.3013	Reactive groups: 0

Topological Properties
Globularity: 0.0572829	Sterimol/B1: 2.71225	Sterimol/B2: 3.14437	Sterimol/B3: 4.09274
Sterimol/B4: 6.11561	Sterimol/L: 17.6759

Surface and Volume Properties
Accessible surface: 564.966	Positive charged surface: 323.879	Negative charged surface: 241.086	Volume: 288.625
Hydrophobic surface: 351.169	Hydrophilic surface: 213.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.