MMsINC Database Search


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MMsINC code: MMs02790914

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S₂

SMILES:

s1cccc1C(=O)NNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C16H19N3O4S2/c1-3-19(4-2)25(22,23)13-9-7-12(8-10-13)15(20)17-18-16(21)14-6-5-11-24-14/h5-11H,3-4H2,1-2H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3251 kcal/mol

Physical Properties
Molecular Weight: 381.477 g/mol	logS: -3.95805	SlogP: 1.8534	Reactive groups: 0

Topological Properties
Globularity: 0.0346568	Sterimol/B1: 2.44794	Sterimol/B2: 2.56365	Sterimol/B3: 5.22736
Sterimol/B4: 6.65123	Sterimol/L: 19.7689

Surface and Volume Properties
Accessible surface: 620.392	Positive charged surface: 311.099	Negative charged surface: 309.293	Volume: 334.125
Hydrophobic surface: 425.614	Hydrophilic surface: 194.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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.