MMsINC Database Search


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MMsINC code: MMs01257274

Type: Neutral
Formula: C₁₈H₁₉N₃S

SMILES:

S=C(NCc1ccccc1)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3S/c22-18(21-12-14-6-2-1-3-7-14)19-11-10-15-13-20-17-9-5-4-8-16(15)17/h1-9,13,20H,10-12H2,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4021 kcal/mol

Physical Properties
Molecular Weight: 309.437 g/mol	logS: -4.70814	SlogP: 3.64107	Reactive groups: 1

Topological Properties
Globularity: 0.0318595	Sterimol/B1: 2.45903	Sterimol/B2: 4.51079	Sterimol/B3: 4.92496
Sterimol/B4: 5.39733	Sterimol/L: 18.9036

Surface and Volume Properties
Accessible surface: 598.011	Positive charged surface: 345.064	Negative charged surface: 248.625	Volume: 311.875
Hydrophobic surface: 451.164	Hydrophilic surface: 146.847

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.