NCID-ZINC04792185

MMsINC code: MMs02406520

• Type: Neutral
• Formula: C₁₄H₂₁N₄O₇PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COP(OCC)(OCC)=O)C(O)C1O
• InChI: InChI=1/C14H21N4O7PS/c1-3-22-26(21,23-4-2)24-5-8-10(19)11(20)14(25-8)18-7-17-9-12(18)15-6-16-13(9)27/h6-8,10-11,14,19-20H,3-5H2,1-2H3,(H,15,16,27)/t8-,10-,11+,14-/m1/s1

Potential Energy
Epot(MMFF94)=80.7872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.383 g/mol
• logS: -3.00037
• SlogP: -0.1454
• Reactive groups: 0

Topological Properties

• Globularity: 0.0593171
• Sterimol/B1: 2.18893
• Sterimol/B2: 3.04499
• Sterimol/B3: 4.69242
• Sterimol/B4: 9.04582
• Sterimol/L: 17.7973

Surface and Volume Properties

• Accessible surface: 681.069
• Positive charged surface: 440.644
• Negative charged surface: 240.424
• Volume: 347.625
• Hydrophobic surface: 329.162
• Hydrophilic surface: 351.907

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 1