MMsINC Database Search


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

MMsINC code: MMs00081605

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S

SMILES:

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

InChI:

InChI=1/C14H16N4O3S/c1-10(2)13(19)17-11-4-6-12(7-5-11)22(20,21)18-14-15-8-3-9-16-14/h3-10H,1-2H3,(H,17,19)(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9012 kcal/mol

Physical Properties
Molecular Weight: 320.373 g/mol	logS: -3.16431	SlogP: 1.8719	Reactive groups: 0

Topological Properties
Globularity: 0.0576083	Sterimol/B1: 2.46598	Sterimol/B2: 3.16779	Sterimol/B3: 4.46289
Sterimol/B4: 7.05373	Sterimol/L: 16.3277

Surface and Volume Properties
Accessible surface: 540.458	Positive charged surface: 338.688	Negative charged surface: 201.77	Volume: 282
Hydrophobic surface: 354.307	Hydrophilic surface: 186.151

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.