MMsINC Database Search


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MMsINC code: MMs03454420

Type: Neutral
Formula: C₁₁H₁₅N₅O₂S

SMILES:

S1CC(CO)C(CO)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O2S/c12-9-8-10(14-4-13-9)16(5-15-8)11-7(2-18)6(1-17)3-19-11/h4-7,11,17-18H,1-3H2,(H2,12,13,14)/t6-,7+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0259 kcal/mol

Physical Properties
Molecular Weight: 281.34 g/mol	logS: -2.16712	SlogP: -0.0336	Reactive groups: 0

Topological Properties
Globularity: 0.153668	Sterimol/B1: 3.14339	Sterimol/B2: 3.42675	Sterimol/B3: 5.16599
Sterimol/B4: 5.97473	Sterimol/L: 12.1755

Surface and Volume Properties
Accessible surface: 470.63	Positive charged surface: 359.317	Negative charged surface: 111.313	Volume: 246.875
Hydrophobic surface: 183.696	Hydrophilic surface: 286.934

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.