PUBCHEM-ZINC04773679

MMsINC code: MMs03169076

• Type: Neutral
• Formula: C₁₁H₁₇N₆O₃S+
• SMILES: [S+](CC1OC(n2nnc3c2ncnc3N)C(O)C1O)(C)C
• InChI: InChI=1/C11H17N6O3S/c1-21(2)3-5-7(18)8(19)11(20-5)17-10-6(15-16-17)9(12)13-4-14-10/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,12,13,14)/q+1/t5-,7-,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=80.2522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.362 g/mol
• logS: -1.3788
• SlogP: -1.6039
• Reactive groups: 0

Topological Properties

• Globularity: 0.101169
• Sterimol/B1: 2.69009
• Sterimol/B2: 4.10855
• Sterimol/B3: 5.05642
• Sterimol/B4: 5.24886
• Sterimol/L: 14.8637

Surface and Volume Properties

• Accessible surface: 522.646
• Positive charged surface: 384.542
• Negative charged surface: 138.105
• Volume: 267.875
• Hydrophobic surface: 204.522
• Hydrophilic surface: 318.124

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 1
• 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