PUBCHEM-ZINC03871919

MMsINC code: MMs03080823

• Type: Neutral
• Formula: C₁₄H₁₃N₅O₅S₂
• SMILES: s1cc(nc1N)/C(/N=O)=C(\O)/NC1C2SCC(C=C)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,17,20H,1,3H2,(H2,15,16)(H,22,23)/b10-7-/t8-,12-/m1/s1

Potential Energy
Epot(MMFF94)=118.685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.42 g/mol
• logS: -3.82273
• SlogP: 1.0738
• Reactive groups: 0

Topological Properties

• Globularity: 0.112098
• Sterimol/B1: 3.36114
• Sterimol/B2: 4.57082
• Sterimol/B3: 4.84711
• Sterimol/B4: 5.63598
• Sterimol/L: 14.8806

Surface and Volume Properties

• Accessible surface: 558.15
• Positive charged surface: 265.661
• Negative charged surface: 258.263
• Volume: 313.5
• Hydrophobic surface: 281.098
• Hydrophilic surface: 277.052

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1