PUBCHEM-ZINC04095558

MMsINC code: MMs03089419

• Type: Neutral
• Formula: C₁₄H₂₃N₆O₃S+
• SMILES: [S+](CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(CCCN)C
• InChI: InChI=1/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24-/m1/s1

Potential Energy
Epot(MMFF94)=67.1677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.443 g/mol
• logS: -1.91985
• SlogP: -1.2799
• Reactive groups: 0

Topological Properties

• Globularity: 0.0408859
• Sterimol/B1: 2.97591
• Sterimol/B2: 3.51607
• Sterimol/B3: 3.67438
• Sterimol/B4: 7.20459
• Sterimol/L: 18.2187

Surface and Volume Properties

• Accessible surface: 606.299
• Positive charged surface: 488.171
• Negative charged surface: 118.128
• Volume: 322
• Hydrophobic surface: 272.056
• Hydrophilic surface: 334.243

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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