MMsINC Database Search


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MMsINC code: MMs00312250

Type: Neutral
Formula: C₁₁H₁₅N₅O₂S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(-n2nnnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.998 kcal/mol

Physical Properties
Molecular Weight: 281.34 g/mol	logS: -1.93551	SlogP: 0.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0795297	Sterimol/B1: 2.5175	Sterimol/B2: 2.78601	Sterimol/B3: 4.47229
Sterimol/B4: 7.07359	Sterimol/L: 15.5957

Surface and Volume Properties
Accessible surface: 495.982	Positive charged surface: 256.921	Negative charged surface: 205.229	Volume: 249.875
Hydrophobic surface: 342.992	Hydrophilic surface: 152.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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.