PUBCHEM-ZINC05390271

MMsINC code: MMs03255700

• Type: Neutral
• Formula: C₁₃H₁₄N₆O₄S₂
• SMILES: S=C1NC(=S)Nc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C13H14N6O4S2/c14-8-4-5-10(17-13(25)18-11(5)24)19(9(4)16-2-15-8)12-7(22)6(21)3(1-20)23-12/h2-3,6-7,12,20-22H,1H2,(H2,14,15,16)(H2,17,18,24,25)/t3-,6+,7+,12+/m0/s1

Potential Energy
Epot(MMFF94)=112.157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.425 g/mol
• logS: -4.63964
• SlogP: -1.304
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637579
• Sterimol/B1: 2.26154
• Sterimol/B2: 3.01367
• Sterimol/B3: 3.71993
• Sterimol/B4: 9.77865
• Sterimol/L: 13.2948

Surface and Volume Properties

• Accessible surface: 531.823
• Positive charged surface: 316.926
• Negative charged surface: 209.753
• Volume: 300.375
• Hydrophobic surface: 125.067
• Hydrophilic surface: 406.756

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0