MMsINC Database Search


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MMsINC code: MMs00140583

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1cc(N(S(=O)(=O)C)C)ccc1

InChI:

InChI=1/C12H14N2O4S3/c1-14(20(2,15)16)11-6-3-5-10(9-11)13-21(17,18)12-7-4-8-19-12/h3-9,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6171 kcal/mol

Physical Properties
Molecular Weight: 346.452 g/mol	logS: -2.92529	SlogP: 1.9447	Reactive groups: 0

Topological Properties
Globularity: 0.146292	Sterimol/B1: 2.49335	Sterimol/B2: 3.03402	Sterimol/B3: 4.64821
Sterimol/B4: 6.40569	Sterimol/L: 13.7677

Surface and Volume Properties
Accessible surface: 520.08	Positive charged surface: 252.872	Negative charged surface: 267.208	Volume: 279.375
Hydrophobic surface: 374.084	Hydrophilic surface: 145.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.