MMsINC Database Search


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MMsINC code: MMs03929840

Type: Neutral
Formula: C₁₁H₁₁N₅O₂S₂

SMILES:

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

InChI:

InChI=1/C11H11N5O2S2/c12-10(19)15-8-2-4-9(5-3-8)20(17,18)16-11-13-6-1-7-14-11/h1-7H,(H3,12,15,19)(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.248 kcal/mol

Physical Properties
Molecular Weight: 309.374 g/mol	logS: -3.73569	SlogP: 0.9329	Reactive groups: 0

Topological Properties
Globularity: 0.068038	Sterimol/B1: 2.48985	Sterimol/B2: 2.84023	Sterimol/B3: 4.14265
Sterimol/B4: 7.41118	Sterimol/L: 14.9584

Surface and Volume Properties
Accessible surface: 490.919	Positive charged surface: 281.583	Negative charged surface: 209.336	Volume: 252.875
Hydrophobic surface: 226.155	Hydrophilic surface: 264.764

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.