MMsINC Database Search


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MMsINC code: MMs01006023

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)NCc1occc1

InChI:

InChI=1/C19H18N4O2S/c24-18(21-12-14-4-2-10-25-14)8-7-17-22-16-6-1-9-20-19(16)23(17)13-15-5-3-11-26-15/h1-6,9-11H,7-8,12-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4764 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -4.69289	SlogP: 3.91587	Reactive groups: 0

Topological Properties
Globularity: 0.0588305	Sterimol/B1: 2.32805	Sterimol/B2: 3.75189	Sterimol/B3: 3.97165
Sterimol/B4: 9.74359	Sterimol/L: 17.4304

Surface and Volume Properties
Accessible surface: 638.669	Positive charged surface: 373.1	Negative charged surface: 265.569	Volume: 341.75
Hydrophobic surface: 536.311	Hydrophilic surface: 102.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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.