MMsINC Database Search


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MMsINC code: MMs00131568

Type: Neutral
Formula: C₁₁H₁₅N₅O₂S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(-n2nnnc2)cc1

InChI:

InChI=1/C11H15N5O2S/c1-3-9(2)13-19(17,18)11-6-4-10(5-7-11)16-8-12-14-15-16/h4-9,13H,3H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0999 kcal/mol

Physical Properties
Molecular Weight: 281.34 g/mol	logS: -1.7475	SlogP: 0.7391	Reactive groups: 0

Topological Properties
Globularity: 0.172502	Sterimol/B1: 2.448	Sterimol/B2: 2.7526	Sterimol/B3: 4.70391
Sterimol/B4: 6.65847	Sterimol/L: 14.0657

Surface and Volume Properties
Accessible surface: 468.693	Positive charged surface: 235.275	Negative charged surface: 199.192	Volume: 246.375
Hydrophobic surface: 306.392	Hydrophilic surface: 162.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.