MMsINC Database Search


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MMsINC code: MMs00858540

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(NCCc1c2cc(OC)ccc2[nH]c1)c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C19H21N3O5S/c1-26-15-5-8-18-17(11-15)13(12-20-18)9-10-21-28(24,25)16-6-3-14(4-7-16)22-19(23)27-2/h3-8,11-12,20-21H,9-10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0882 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -3.67142	SlogP: 2.87577	Reactive groups: 0

Topological Properties
Globularity: 0.0849991	Sterimol/B1: 2.22339	Sterimol/B2: 4.62691	Sterimol/B3: 5.80185
Sterimol/B4: 7.14868	Sterimol/L: 20.5773

Surface and Volume Properties
Accessible surface: 684.082	Positive charged surface: 445.674	Negative charged surface: 233.019	Volume: 358.375
Hydrophobic surface: 477.957	Hydrophilic surface: 206.125

Pharmacophoric Properties
Hydrogen bond donors: 3	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.