MMsINC Database Search


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MMsINC code: MMs02291743

Type: Neutral
Formula: C₁₅H₁₅N₅S₂

SMILES:

S=C1N=C(NC(=S)N)c2c([nH]c(C)c2Cc2ccccc2)N1

InChI:

InChI=1/C15H15N5S2/c1-8-10(7-9-5-3-2-4-6-9)11-12(17-8)19-15(22)20-13(11)18-14(16)21/h2-6H,7H2,1H3,(H5,16,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2777 kcal/mol

Physical Properties
Molecular Weight: 329.452 g/mol	logS: -5.52634	SlogP: 2.20409	Reactive groups: 0

Topological Properties
Globularity: 0.177923	Sterimol/B1: 2.28201	Sterimol/B2: 2.79059	Sterimol/B3: 4.93602
Sterimol/B4: 8.52695	Sterimol/L: 13.753

Surface and Volume Properties
Accessible surface: 518.996	Positive charged surface: 264.25	Negative charged surface: 254.746	Volume: 296.875
Hydrophobic surface: 264.563	Hydrophilic surface: 254.433

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.