MMsINC Database Search


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MMsINC code: MMs03270664

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S1(=O)(=O)N=C(Nc2c1cccc2)C=1C(=O)c2c(N(CC(C)C)C=1O)cccc2

InChI:

InChI=1/C20H19N3O4S/c1-12(2)11-23-15-9-5-3-7-13(15)18(24)17(20(23)25)19-21-14-8-4-6-10-16(14)28(26,27)22-19/h3-10,12,25H,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8794 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -5.23489	SlogP: 3.3278	Reactive groups: 1

Topological Properties
Globularity: 0.0577103	Sterimol/B1: 2.19629	Sterimol/B2: 2.81679	Sterimol/B3: 4.81861
Sterimol/B4: 9.07876	Sterimol/L: 16.1993

Surface and Volume Properties
Accessible surface: 601.479	Positive charged surface: 326.957	Negative charged surface: 274.522	Volume: 348.625
Hydrophobic surface: 409.288	Hydrophilic surface: 192.191

Pharmacophoric Properties
Hydrogen bond donors: 3	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.