MMsINC Database Search


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

MMsINC code: MMs01446450

Type: Neutral
Formula: C₁₈H₁₇N₅O₃S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C18H17N5O3S2/c1-26-15-5-2-4-14(12-15)22-18(27)21-13-6-8-16(9-7-13)28(24,25)23-17-19-10-3-11-20-17/h2-12H,1H3,(H,19,20,23)(H2,21,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.068 kcal/mol

Physical Properties
Molecular Weight: 415.498 g/mol	logS: -5.68551	SlogP: 3.0949	Reactive groups: 0

Topological Properties
Globularity: 0.0513616	Sterimol/B1: 3.57569	Sterimol/B2: 4.01056	Sterimol/B3: 4.33015
Sterimol/B4: 6.54876	Sterimol/L: 19.1335

Surface and Volume Properties
Accessible surface: 647.868	Positive charged surface: 404.274	Negative charged surface: 243.594	Volume: 354.25
Hydrophobic surface: 438.888	Hydrophilic surface: 208.98

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.