MMsINC Database Search


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MMsINC code: MMs00224476

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S₂

SMILES:

s1c2CCCCc2c2c1ncnc2SCC(=O)Nc1ccc(N)cc1OC

InChI:

InChI=1/C19H20N4O2S2/c1-25-14-8-11(20)6-7-13(14)23-16(24)9-26-18-17-12-4-2-3-5-15(12)27-19(17)22-10-21-18/h6-8,10H,2-5,9,20H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.789 kcal/mol

Physical Properties
Molecular Weight: 400.527 g/mol	logS: -6.74183	SlogP: 3.89164	Reactive groups: 0

Topological Properties
Globularity: 0.0193333	Sterimol/B1: 2.39013	Sterimol/B2: 3.73648	Sterimol/B3: 4.30549
Sterimol/B4: 6.96215	Sterimol/L: 18.334

Surface and Volume Properties
Accessible surface: 654.734	Positive charged surface: 468.222	Negative charged surface: 181.366	Volume: 357.625
Hydrophobic surface: 462.138	Hydrophilic surface: 192.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.