MMsINC Database Search


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MMsINC code: MMs00899358

Type: Neutral
Formula: C₁₉H₂₄N₄O₂S

SMILES:

S(CC(=O)NCCCC)C=1N2C(=NC(C(C)C)C2=O)c2c(N=1)cccc2

InChI:

InChI=1/C19H24N4O2S/c1-4-5-10-20-15(24)11-26-19-21-14-9-7-6-8-13(14)17-22-16(12(2)3)18(25)23(17)19/h6-9,12,16H,4-5,10-11H2,1-3H3,(H,20,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.127 kcal/mol

Physical Properties
Molecular Weight: 372.493 g/mol	logS: -5.71174	SlogP: 2.9506	Reactive groups: 0

Topological Properties
Globularity: 0.0151038	Sterimol/B1: 2.6849	Sterimol/B2: 3.34172	Sterimol/B3: 5.45742
Sterimol/B4: 7.38847	Sterimol/L: 19.9795

Surface and Volume Properties
Accessible surface: 672.126	Positive charged surface: 455.692	Negative charged surface: 216.434	Volume: 358.625
Hydrophobic surface: 481.028	Hydrophilic surface: 191.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.