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MMsINC code: MMs03216232

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NCCN)c1cc2c(cc(Nc3ccc(cc3)C)cc2)cc1

InChI:

InChI=1/C19H21N3O2S/c1-14-2-6-17(7-3-14)22-18-8-4-16-13-19(9-5-15(16)12-18)25(23,24)21-11-10-20/h2-9,12-13,21-22H,10-11,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1669 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.88634	SlogP: 3.12882	Reactive groups: 0

Topological Properties
Globularity: 0.0706484	Sterimol/B1: 2.47804	Sterimol/B2: 3.81985	Sterimol/B3: 4.63784
Sterimol/B4: 7.54762	Sterimol/L: 18.225

Surface and Volume Properties
Accessible surface: 630.297	Positive charged surface: 374.179	Negative charged surface: 245.845	Volume: 335.875
Hydrophobic surface: 458.854	Hydrophilic surface: 171.443

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03216233
PUBCHEM-ZINC05160658