MMsINC Database Search


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MMsINC code: MMs03700546

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S=C1N(CC)C(=O)C(=Cc2c3c(n(c2)CC(=O)N)cccc3)C(=O)N1CC

InChI:

InChI=1/C19H20N4O3S/c1-3-22-17(25)14(18(26)23(4-2)19(22)27)9-12-10-21(11-16(20)24)15-8-6-5-7-13(12)15/h5-10H,3-4,11H2,1-2H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1904 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -4.96929	SlogP: 1.7719	Reactive groups: 0

Topological Properties
Globularity: 0.0904004	Sterimol/B1: 3.75233	Sterimol/B2: 4.00611	Sterimol/B3: 4.28923
Sterimol/B4: 7.54717	Sterimol/L: 15.4243

Surface and Volume Properties
Accessible surface: 619.271	Positive charged surface: 378.403	Negative charged surface: 236.354	Volume: 351.25
Hydrophobic surface: 378.723	Hydrophilic surface: 240.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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.