IBS-ZINC03984089

MMsINC code: MMs01872640

• Type: Neutral
• Formula: C₁₀H₁₂N₄O₅S
• SMILES: Sc1nc2c(n1C1OC(CO)C(O)C1O)N=CNC2=O
• InChI: InChI=1/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-7-4(13-10(14)20)8(18)12-2-11-7/h2-3,5-6,9,15-17H,1H2,(H,13,20)(H,11,12,18)/t3-,5-,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=87.6658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.295 g/mol
• logS: -2.23445
• SlogP: -1.718
• Reactive groups: 0

Topological Properties

• Globularity: 0.102029
• Sterimol/B1: 2.43362
• Sterimol/B2: 3.30976
• Sterimol/B3: 4.84488
• Sterimol/B4: 5.58858
• Sterimol/L: 13.3022

Surface and Volume Properties

• Accessible surface: 468.874
• Positive charged surface: 306.807
• Negative charged surface: 162.067
• Volume: 238
• Hydrophobic surface: 142.889
• Hydrophilic surface: 325.985

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1