MMsINC Database Search


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MMsINC code: MMs03457586

Type: Neutral
Formula: C₁₉H₂₄N₄O₂S₂

SMILES:

S(CC(=O)N\N=C\c1ccccc1OC)c1nc(SCCCC)nc(c1)C

InChI:

InChI=1/C19H24N4O2S2/c1-4-5-10-26-19-21-14(2)11-18(22-19)27-13-17(24)23-20-12-15-8-6-7-9-16(15)25-3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,23,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2463 kcal/mol

Physical Properties
Molecular Weight: 404.559 g/mol	logS: -6.83122	SlogP: 3.92822	Reactive groups: 0

Topological Properties
Globularity: 0.00942459	Sterimol/B1: 1.969	Sterimol/B2: 2.3827	Sterimol/B3: 2.51615
Sterimol/B4: 11.6958	Sterimol/L: 19.5011

Surface and Volume Properties
Accessible surface: 720.508	Positive charged surface: 474.159	Negative charged surface: 246.349	Volume: 387.25
Hydrophobic surface: 522.37	Hydrophilic surface: 198.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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.