MMsINC Database Search


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MMsINC code: MMs02902381

Type: Neutral
Formula: C₁₃H₁₅N₅O₂S₂

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=S)N)cc1

InChI:

InChI=1/C13H15N5O2S2/c1-8-7-9(2)16-13(15-8)18-22(19,20)11-5-3-10(4-6-11)17-12(14)21/h3-7H,1-2H3,(H3,14,17,21)(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7769 kcal/mol

Physical Properties
Molecular Weight: 337.428 g/mol	logS: -4.36247	SlogP: 1.54974	Reactive groups: 0

Topological Properties
Globularity: 0.0908395	Sterimol/B1: 2.18721	Sterimol/B2: 3.06058	Sterimol/B3: 4.91626
Sterimol/B4: 8.04626	Sterimol/L: 16.1935

Surface and Volume Properties
Accessible surface: 538.727	Positive charged surface: 298.436	Negative charged surface: 240.291	Volume: 286.625
Hydrophobic surface: 276.813	Hydrophilic surface: 261.914

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.