MMsINC Database Search


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MMsINC code: MMs01443816

Type: Ionized
Formula: C₁₉H₂₀N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C19H20N3O2S/c1-13-4-3-5-17-14(2)12-18(22-19(13)17)21-11-10-15-6-8-16(9-7-15)25(20,23)24/h3-9,12H,10-11H2,1-2H3,(H2-,20,21,22,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9789 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.7959	SlogP: 3.47781	Reactive groups: 0

Topological Properties
Globularity: 0.0333137	Sterimol/B1: 1.98981	Sterimol/B2: 3.60002	Sterimol/B3: 3.69769
Sterimol/B4: 7.99792	Sterimol/L: 19.7245

Surface and Volume Properties
Accessible surface: 629.358	Positive charged surface: 341.978	Negative charged surface: 282.087	Volume: 339
Hydrophobic surface: 484.368	Hydrophilic surface: 144.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01443815
ENAMINE-ZINC03440590