MMsINC Database Search


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MMsINC code: MMs03179282

Type: Neutral
Formula: C₁₉H₂₅N₃O₃S

SMILES:

S\1c2nc3c(cc(OCC)cc3)cc2CN(CCOC)/C/1=N/CCOC

InChI:

InChI=1/C19H25N3O3S/c1-4-25-16-5-6-17-14(12-16)11-15-13-22(8-10-24-3)19(20-7-9-23-2)26-18(15)21-17/h5-6,11-12H,4,7-10,13H2,1-3H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0702 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -3.71295	SlogP: 3.4564	Reactive groups: 0

Topological Properties
Globularity: 0.0669787	Sterimol/B1: 3.30566	Sterimol/B2: 4.09022	Sterimol/B3: 5.01866
Sterimol/B4: 6.33536	Sterimol/L: 20.802

Surface and Volume Properties
Accessible surface: 674.64	Positive charged surface: 508.133	Negative charged surface: 160.251	Volume: 363.75
Hydrophobic surface: 551.676	Hydrophilic surface: 122.964

Pharmacophoric Properties
Hydrogen bond donors: 0	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.