MMsINC Database Search


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MMsINC code: MMs01015301

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S₂

SMILES:

s1c2cc(S(=O)(=O)N(CC(=O)NCc3ccccc3OC)C)ccc2nc1C

InChI:

InChI=1/C19H21N3O4S2/c1-13-21-16-9-8-15(10-18(16)27-13)28(24,25)22(2)12-19(23)20-11-14-6-4-5-7-17(14)26-3/h4-10H,11-12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6195 kcal/mol

Physical Properties
Molecular Weight: 419.526 g/mol	logS: -3.96669	SlogP: 2.81662	Reactive groups: 0

Topological Properties
Globularity: 0.138259	Sterimol/B1: 2.32403	Sterimol/B2: 3.2445	Sterimol/B3: 5.7731
Sterimol/B4: 10.095	Sterimol/L: 17.1983

Surface and Volume Properties
Accessible surface: 667.917	Positive charged surface: 425.618	Negative charged surface: 242.3	Volume: 373
Hydrophobic surface: 548.864	Hydrophilic surface: 119.053

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.