MMsINC Database Search


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MMsINC code: MMs03473736

Type: Neutral
Formula: C₁₉H₂₃N₃OS

SMILES:

S=C(NCc1ccccc1)N\N=C\c1ccc(OCCCC)cc1

InChI:

InChI=1/C19H23N3OS/c1-2-3-13-23-18-11-9-17(10-12-18)15-21-22-19(24)20-14-16-7-5-4-6-8-16/h4-12,15H,2-3,13-14H2,1H3,(H2,20,22,24)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.816 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -5.50902	SlogP: 4.1301	Reactive groups: 0

Topological Properties
Globularity: 0.0327119	Sterimol/B1: 3.6165	Sterimol/B2: 3.61957	Sterimol/B3: 4.36015
Sterimol/B4: 8.52041	Sterimol/L: 17.8181

Surface and Volume Properties
Accessible surface: 678.227	Positive charged surface: 417.118	Negative charged surface: 261.109	Volume: 349.375
Hydrophobic surface: 519.497	Hydrophilic surface: 158.73

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: no related molecules available.