MMsINC Database Search


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MMsINC code: MMs01363489

Type: Neutral
Formula: C₁₅H₁₇N₅O₂S₂

SMILES:

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

InChI:

InChI=1/C15H17N5O2S2/c1-11(2)10-18-15(23)19-12-4-6-13(7-5-12)24(21,22)20-14-16-8-3-9-17-14/h3-9H,1,10H2,2H3,(H,16,17,20)(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5551 kcal/mol

Physical Properties
Molecular Weight: 363.466 g/mol	logS: -4.32445	SlogP: 2.1399	Reactive groups: 0

Topological Properties
Globularity: 0.0452662	Sterimol/B1: 2.9835	Sterimol/B2: 3.98903	Sterimol/B3: 4.71502
Sterimol/B4: 6.27013	Sterimol/L: 18.0348

Surface and Volume Properties
Accessible surface: 605.766	Positive charged surface: 357.202	Negative charged surface: 248.564	Volume: 319.375
Hydrophobic surface: 362.982	Hydrophilic surface: 242.784

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.