PUBCHEM-ZINC03869317

MMsINC code: MMs03078449

• Type: Neutral
• Formula: C₁₁H₁₇N₃O₅S
• SMILES: S=C1NC(=O)C(=CN1C1OC(CO)C(O)C1O)CNC
• InChI: InChI=1/C11H17N3O5S/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7+,8-,10-/m0/s1

Potential Energy
Epot(MMFF94)=86.3724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.339 g/mol
• logS: -1.12008
• SlogP: -2.7546
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650949
• Sterimol/B1: 3.0792
• Sterimol/B2: 3.67588
• Sterimol/B3: 3.69817
• Sterimol/B4: 7.7708
• Sterimol/L: 13.0755

Surface and Volume Properties

• Accessible surface: 504.694
• Positive charged surface: 359.072
• Negative charged surface: 145.622
• Volume: 257.25
• Hydrophobic surface: 226.513
• Hydrophilic surface: 278.181

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: 1