NCID-ZINC04972621

MMsINC code: MMs02421372

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₃S
• SMILES: S=C1N=CNc2n(cnc12)C1OC(CO)C(NC)C1O
• InChI: InChI=1/C11H15N5O3S/c1-12-6-5(2-17)19-11(8(6)18)16-4-15-7-9(16)13-3-14-10(7)20/h3-6,8,11-12,17-18H,2H2,1H3,(H,13,14,20)/t5-,6-,8-,11+/m1/s1

Potential Energy
Epot(MMFF94)=114.821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.339 g/mol
• logS: -1.83749
• SlogP: -1.0535
• Reactive groups: 0

Topological Properties

• Globularity: 0.207387
• Sterimol/B1: 2.53326
• Sterimol/B2: 2.79316
• Sterimol/B3: 5.20943
• Sterimol/B4: 6.14144
• Sterimol/L: 13.1101

Surface and Volume Properties

• Accessible surface: 483.284
• Positive charged surface: 331.898
• Negative charged surface: 151.386
• Volume: 252.75
• Hydrophobic surface: 216.347
• Hydrophilic surface: 266.937

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