MMsINC Database Search


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MMsINC code: MMs00991533

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S₂

SMILES:

s1c2cc(S(=O)(=O)N(CC(=O)NCc3ccc(OC)cc3)C)ccc2nc1C

InChI:

InChI=1/C19H21N3O4S2/c1-13-21-17-9-8-16(10-18(17)27-13)28(24,25)22(2)12-19(23)20-11-14-4-6-15(26-3)7-5-14/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)=65.6379 kcal/mol

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

Topological Properties
Globularity: 0.0676282	Sterimol/B1: 2.32992	Sterimol/B2: 2.62515	Sterimol/B3: 5.13979
Sterimol/B4: 10.1418	Sterimol/L: 19.3705

Surface and Volume Properties
Accessible surface: 675.892	Positive charged surface: 432.32	Negative charged surface: 243.572	Volume: 374
Hydrophobic surface: 546.847	Hydrophilic surface: 129.045

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.