MMsINC Database Search


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MMsINC code: MMs01981773

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S₂

SMILES:

s1c2cc(S(=O)(=O)N(CC)CC)ccc2nc1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H21N3O4S2/c1-4-22(5-2)28(24,25)15-9-10-16-17(12-15)27-19(20-16)21-18(23)13-7-6-8-14(11-13)26-3/h6-12H,4-5H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0227 kcal/mol

Physical Properties
Molecular Weight: 419.526 g/mol	logS: -5.26008	SlogP: 3.5877	Reactive groups: 0

Topological Properties
Globularity: 0.0288612	Sterimol/B1: 2.32584	Sterimol/B2: 2.49953	Sterimol/B3: 5.43389
Sterimol/B4: 5.948	Sterimol/L: 21.2199

Surface and Volume Properties
Accessible surface: 665.232	Positive charged surface: 394.149	Negative charged surface: 271.083	Volume: 371.875
Hydrophobic surface: 491.544	Hydrophilic surface: 173.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.