MMsINC Database Search


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MMsINC code: MMs01365242

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1c2c(ccc1)C(=O)NC2=O

InChI:

InChI=1/C19H19N3O5S/c1-3-22(4-2)28(26,27)13-8-5-7-12(11-13)17(23)20-15-10-6-9-14-16(15)19(25)21-18(14)24/h5-11H,3-4H2,1-2H3,(H,20,23)(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6457 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -4.57869	SlogP: 1.853	Reactive groups: 0

Topological Properties
Globularity: 0.0303815	Sterimol/B1: 2.4284	Sterimol/B2: 3.04513	Sterimol/B3: 5.21075
Sterimol/B4: 7.23935	Sterimol/L: 19.1616

Surface and Volume Properties
Accessible surface: 619.886	Positive charged surface: 345.031	Negative charged surface: 274.854	Volume: 350.625
Hydrophobic surface: 366.063	Hydrophilic surface: 253.823

Pharmacophoric Properties
Hydrogen bond donors: 2	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.