MMsINC Database Search


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MMsINC code: MMs00249867

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S₂

SMILES:

s1c2N=C(SCC(=O)N3CCCc4c3cccc4)NC(=O)c2c(C)c1C

InChI:

InChI=1/C19H19N3O2S2/c1-11-12(2)26-18-16(11)17(24)20-19(21-18)25-10-15(23)22-9-5-7-13-6-3-4-8-14(13)22/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3492 kcal/mol

Physical Properties
Molecular Weight: 385.512 g/mol	logS: -5.95424	SlogP: 3.80841	Reactive groups: 0

Topological Properties
Globularity: 0.012113	Sterimol/B1: 2.95091	Sterimol/B2: 3.02615	Sterimol/B3: 4.17511
Sterimol/B4: 5.39267	Sterimol/L: 18.9264

Surface and Volume Properties
Accessible surface: 623.092	Positive charged surface: 358.204	Negative charged surface: 264.888	Volume: 344.25
Hydrophobic surface: 489.152	Hydrophilic surface: 133.94

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.