MMsINC Database Search


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MMsINC code: MMs00911517

Type: Neutral
Formula: C₁₉H₂₁N₃O₆S₂

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CN2S(=O)(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C19H21N3O6S2/c1-3-21(4-2)29(25,26)15-11-9-14(10-12-15)20-18(23)13-22-19(24)16-7-5-6-8-17(16)30(22,27)28/h5-12H,3-4,13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9604 kcal/mol

Physical Properties
Molecular Weight: 451.524 g/mol	logS: -4.39088	SlogP: 1.5003	Reactive groups: 0

Topological Properties
Globularity: 0.0517248	Sterimol/B1: 3.21741	Sterimol/B2: 3.64609	Sterimol/B3: 5.26549
Sterimol/B4: 6.57307	Sterimol/L: 19.1871

Surface and Volume Properties
Accessible surface: 674.573	Positive charged surface: 362.717	Negative charged surface: 311.855	Volume: 382.625
Hydrophobic surface: 439.375	Hydrophilic surface: 235.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.