MMsINC Database Search


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MMsINC code: MMs03181214

Type: Neutral
Formula: C₁₀H₁₂N₄O₄S

SMILES:

S=C1N=CNc2ncn(c12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-8-5(14)9(19)12-2-11-8/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2655 kcal/mol

Physical Properties
Molecular Weight: 284.296 g/mol	logS: -1.86801	SlogP: -1.2806	Reactive groups: 0

Topological Properties
Globularity: 0.0846884	Sterimol/B1: 3.17466	Sterimol/B2: 3.76814	Sterimol/B3: 3.91804
Sterimol/B4: 4.80617	Sterimol/L: 13.3165

Surface and Volume Properties
Accessible surface: 438.147	Positive charged surface: 297.879	Negative charged surface: 140.268	Volume: 230.125
Hydrophobic surface: 132.867	Hydrophilic surface: 305.28

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.