MMsINC Database Search


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MMsINC code: MMs02406302

Type: Neutral
Formula: C₁₂H₁₆N₄O₄S

SMILES:

S(CC)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C12H16N4O4S/c1-2-21-11-7-10(13-4-14-11)16(5-15-7)12-9(19)8(18)6(3-17)20-12/h4-6,8-9,12,17-19H,2-3H2,1H3/t6-,8+,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5399 kcal/mol

Physical Properties
Molecular Weight: 312.35 g/mol	logS: -2.59041	SlogP: -0.3547	Reactive groups: 0

Topological Properties
Globularity: 0.0548337	Sterimol/B1: 2.87827	Sterimol/B2: 3.50028	Sterimol/B3: 3.63464
Sterimol/B4: 5.3859	Sterimol/L: 16.9239

Surface and Volume Properties
Accessible surface: 529.696	Positive charged surface: 401.177	Negative charged surface: 128.519	Volume: 270.75
Hydrophobic surface: 264.413	Hydrophilic surface: 265.283

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02406303
NCID-ZINC04791933