NCID-ZINC04792178

MMsINC code: MMs02406508

• Type: Neutral
• Formula: C₁₈H₂₉N₄O₇PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COP(OCCCC)(OCCCC)=O)C(O)C1O
• InChI: InChI=1/C18H29N4O7PS/c1-3-5-7-26-30(25,27-8-6-4-2)28-9-12-14(23)15(24)18(29-12)22-11-21-13-16(22)19-10-20-17(13)31/h10-12,14-15,18,23-24H,3-9H2,1-2H3,(H,19,20,31)/t12-,14+,15+,18-/m1/s1

Potential Energy
Epot(MMFF94)=88.2842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.491 g/mol
• logS: -4.43435
• SlogP: 1.415
• Reactive groups: 0

Topological Properties

• Globularity: 0.0590853
• Sterimol/B1: 2.22429
• Sterimol/B2: 3.40532
• Sterimol/B3: 5.0596
• Sterimol/B4: 11.8915
• Sterimol/L: 19.3015

Surface and Volume Properties

• Accessible surface: 799.36
• Positive charged surface: 548.172
• Negative charged surface: 251.188
• Volume: 422.25
• Hydrophobic surface: 464.377
• Hydrophilic surface: 334.983

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: 0