MMsINC Database Search


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MMsINC code: MMs02713677

Type: Neutral
Formula: C₁₂H₁₅N₅O₂S

SMILES:

S(=O)(=O)(N)c1ccc(NCc2nc(cc(n2)N)C)cc1

InChI:

InChI=1/C12H15N5O2S/c1-8-6-11(13)17-12(16-8)7-15-9-2-4-10(5-3-9)20(14,18)19/h2-6,15H,7H2,1H3,(H2,13,16,17)(H2,14,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2846 kcal/mol

Physical Properties
Molecular Weight: 293.351 g/mol	logS: -2.25606	SlogP: 0.89312	Reactive groups: 0

Topological Properties
Globularity: 0.0583915	Sterimol/B1: 2.21369	Sterimol/B2: 3.62936	Sterimol/B3: 3.75473
Sterimol/B4: 7.07345	Sterimol/L: 16.0985

Surface and Volume Properties
Accessible surface: 526.396	Positive charged surface: 321.818	Negative charged surface: 204.578	Volume: 258.25
Hydrophobic surface: 271.854	Hydrophilic surface: 254.542

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

MMs02713678
PUBCHEM-ZINC00615134