PUBCHEM-ZINC05551884

MMsINC code: MMs03304921

• Type: Neutral
• Formula: C₁₂H₁₈N₅O₃S+
• SMILES: [S+](CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(C)C
• InChI: InChI=1/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/t6-,8+,9+,12-/m1/s1

Potential Energy
Epot(MMFF94)=75.0915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.374 g/mol
• logS: -2.02672
• SlogP: -0.9989
• Reactive groups: 0

Topological Properties

• Globularity: 0.0853356
• Sterimol/B1: 3.34401
• Sterimol/B2: 3.36326
• Sterimol/B3: 3.51941
• Sterimol/B4: 5.90951
• Sterimol/L: 15.4382

Surface and Volume Properties

• Accessible surface: 517.886
• Positive charged surface: 408.991
• Negative charged surface: 108.895
• Volume: 276.125
• Hydrophobic surface: 235.892
• Hydrophilic surface: 281.994

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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