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MMsINC code: MMs03579615

Type: Neutral
Formula: C₁₉H₂₁N₄O₃S+

SMILES:

S(=O)(=O)(N)c1cc2[nH]c([n+](c2cc1)CCCC)COc1ccccc1C#N

InChI:

InChI=1/C19H20N4O3S/c1-2-3-10-23-17-9-8-15(27(21,24)25)11-16(17)22-19(23)13-26-18-7-5-4-6-14(18)12-20/h4-9,11H,2-3,10,13H2,1H3,(H2,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2463 kcal/mol

Physical Properties
Molecular Weight: 385.468 g/mol	logS: -4.94604	SlogP: 2.88638	Reactive groups: 0

Topological Properties
Globularity: 0.0446068	Sterimol/B1: 2.29465	Sterimol/B2: 2.48175	Sterimol/B3: 4.08596
Sterimol/B4: 11.9577	Sterimol/L: 17.4563

Surface and Volume Properties
Accessible surface: 652.676	Positive charged surface: 389.399	Negative charged surface: 263.278	Volume: 353.375
Hydrophobic surface: 377.804	Hydrophilic surface: 274.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs03579616
PUBCHEM-ZINC06172881