PUBCHEM-ZINC06352449

MMsINC code: MMs03682018

• Type: Neutral
• Formula: C₁₀H₁₅N₂O₇PS
• SMILES: SC1CC(OC1COP(O)(O)=O)N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-44.1416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.277 g/mol
• logS: -1.27149
• SlogP: -1.1055
• Reactive groups: 1

Topological Properties

• Globularity: 0.0967482
• Sterimol/B1: 2.17011
• Sterimol/B2: 2.86661
• Sterimol/B3: 4.07807
• Sterimol/B4: 8.80949
• Sterimol/L: 13.3465

Surface and Volume Properties

• Accessible surface: 520.881
• Positive charged surface: 289.682
• Negative charged surface: 231.2
• Volume: 261.75
• Hydrophobic surface: 205.361
• Hydrophilic surface: 315.52

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1