MMsINC Database Search


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MMsINC code: MMs01363494

Type: Neutral
Formula: C₁₈H₁₇N₅O₃S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccccc2OC)cc1

InChI:

InChI=1/C18H17N5O3S2/c1-26-16-6-3-2-5-15(16)22-18(27)21-13-7-9-14(10-8-13)28(24,25)23-17-19-11-4-12-20-17/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)=97.9936 kcal/mol

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

Topological Properties
Globularity: 0.0535431	Sterimol/B1: 2.41338	Sterimol/B2: 2.4957	Sterimol/B3: 4.98329
Sterimol/B4: 7.58558	Sterimol/L: 18.6604

Surface and Volume Properties
Accessible surface: 648.163	Positive charged surface: 406.075	Negative charged surface: 242.088	Volume: 356.375
Hydrophobic surface: 447.892	Hydrophilic surface: 200.271

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

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Ions/Tautomers related molecules: no related molecules available.