NCID-ZINC04963958

MMsINC code: MMs02420611

• Type: Neutral
• Formula: C₁₁H₁₂BrN₃O₄S
• SMILES: Brc1c2c(n(c1)C1OC(CO)C(O)C1O)N=CNC2=S
• InChI: InChI=1/C11H12BrN3O4S/c12-4-1-15(9-6(4)10(20)14-3-13-9)11-8(18)7(17)5(2-16)19-11/h1,3,5,7-8,11,16-18H,2H2,(H,13,14,20)/t5-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=98.5531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.204 g/mol
• logS: -2.64448
• SlogP: -0.1039
• Reactive groups: 0

Topological Properties

• Globularity: 0.0659995
• Sterimol/B1: 3.12924
• Sterimol/B2: 3.51384
• Sterimol/B3: 4.45066
• Sterimol/B4: 6.30968
• Sterimol/L: 13.3133

Surface and Volume Properties

• Accessible surface: 493.233
• Positive charged surface: 266.429
• Negative charged surface: 226.805
• Volume: 262.75
• Hydrophobic surface: 208.964
• Hydrophilic surface: 284.269

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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