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MMsINC code: MMs01443815

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNc1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C19H21N3O2S/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,(H,21,22)(H2,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3325 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.77151	SlogP: 3.15361	Reactive groups: 0

Topological Properties
Globularity: 0.0311017	Sterimol/B1: 1.969	Sterimol/B2: 3.61483	Sterimol/B3: 3.62251
Sterimol/B4: 7.72399	Sterimol/L: 19.4958

Surface and Volume Properties
Accessible surface: 625.319	Positive charged surface: 365.006	Negative charged surface: 255.003	Volume: 335.375
Hydrophobic surface: 448.727	Hydrophilic surface: 176.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01443816
ENAMINE-ZINC03440590