MMsINC Database Search


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MMsINC code: MMs00899357

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7583 kcal/mol

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

Topological Properties
Globularity: 0.0243255	Sterimol/B1: 3.47028	Sterimol/B2: 3.71986	Sterimol/B3: 4.99418
Sterimol/B4: 6.97026	Sterimol/L: 19.928

Surface and Volume Properties
Accessible surface: 666.087	Positive charged surface: 445.441	Negative charged surface: 220.646	Volume: 358.75
Hydrophobic surface: 476.265	Hydrophilic surface: 189.822

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.