MMsINC Database Search


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MMsINC code: MMs02095857

Type: Neutral
Formula: C₁₆H₁₅N₅O₃S

SMILES:

S(=O)(=O)(NC(=N)COc1ncn(n1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15N5O3S/c17-15(20-25(22,23)14-9-5-2-6-10-14)11-24-16-18-12-21(19-16)13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8177 kcal/mol

Physical Properties
Molecular Weight: 357.394 g/mol	logS: -4.77365	SlogP: 1.60187	Reactive groups: 1

Topological Properties
Globularity: 0.043837	Sterimol/B1: 3.63665	Sterimol/B2: 3.99424	Sterimol/B3: 4.32941
Sterimol/B4: 5.50529	Sterimol/L: 18.3216

Surface and Volume Properties
Accessible surface: 604.465	Positive charged surface: 328.411	Negative charged surface: 276.054	Volume: 312.125
Hydrophobic surface: 442.921	Hydrophilic surface: 161.544

Pharmacophoric Properties
Hydrogen bond donors: 2	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.