MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00167120

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(CC)CC)cc1

InChI:

InChI=1/C16H20N4O3S/c1-3-12(4-2)15(21)19-13-6-8-14(9-7-13)24(22,23)20-16-17-10-5-11-18-16/h5-12H,3-4H2,1-2H3,(H,19,21)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1805 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -4.19475	SlogP: 2.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0786193	Sterimol/B1: 2.93154	Sterimol/B2: 4.47789	Sterimol/B3: 5.25189
Sterimol/B4: 5.44503	Sterimol/L: 15.299

Surface and Volume Properties
Accessible surface: 583.066	Positive charged surface: 372.88	Negative charged surface: 210.186	Volume: 316.375
Hydrophobic surface: 398.785	Hydrophilic surface: 184.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.