MMsINC Database Search


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MMsINC code: MMs02424301

Type: Neutral
Formula: C₁₁H₁₄N₄O₄S

SMILES:

S=C1N=CNc2n(cnc12)CC1OC(CO)C(O)C1O

InChI:

InChI=1/C11H14N4O4S/c16-2-6-9(18)8(17)5(19-6)1-15-4-14-7-10(15)12-3-13-11(7)20/h3-6,8-9,16-18H,1-2H2,(H,12,13,20)/t5-,6-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2696 kcal/mol

Physical Properties
Molecular Weight: 298.323 g/mol	logS: -1.98728	SlogP: -1.2397	Reactive groups: 0

Topological Properties
Globularity: 0.10695	Sterimol/B1: 2.41629	Sterimol/B2: 3.43098	Sterimol/B3: 4.54686
Sterimol/B4: 6.65913	Sterimol/L: 13.6269

Surface and Volume Properties
Accessible surface: 484.031	Positive charged surface: 327.186	Negative charged surface: 156.845	Volume: 249.375
Hydrophobic surface: 206.979	Hydrophilic surface: 277.052

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.