CHEMBRIDGE-ZINC02161250

MMsINC code: MMs00703235

• Type: Neutral
• Formula: C₁₇H₁₈BrN₅O₅S
• SMILES: Brc1ccccc1CSc1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)/t9-,11-,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=80.0191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.331 g/mol
• logS: -5.14709
• SlogP: 0.6009
• Reactive groups: 0

Topological Properties

• Globularity: 0.120291
• Sterimol/B1: 2.67176
• Sterimol/B2: 4.73053
• Sterimol/B3: 6.29828
• Sterimol/B4: 7.90838
• Sterimol/L: 16.9891

Surface and Volume Properties

• Accessible surface: 670.029
• Positive charged surface: 396.397
• Negative charged surface: 273.632
• Volume: 370.625
• Hydrophobic surface: 341.806
• Hydrophilic surface: 328.223

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0