NCID-ZINC04994311

MMsINC code: MMs02425565

• Type: Neutral
• Formula: C₁₆H₁₈N₆O₇S
• SMILES: S(C1(CC)C(=O)NC(=O)NC1=O)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C16H18N6O7S/c1-2-16(13(26)20-15(28)21-14(16)27)30-11-7-10(17-4-18-11)22(5-19-7)12-9(25)8(24)6(3-23)29-12/h4-6,8-9,12,23-25H,2-3H2,1H3,(H2,20,21,26,27,28)/t6-,8+,9+,12+/m0/s1

Potential Energy
Epot(MMFF94)=90.9959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.421 g/mol
• logS: -3.72943
• SlogP: -1.8598
• Reactive groups: 0

Topological Properties

• Globularity: 0.0516315
• Sterimol/B1: 3.11804
• Sterimol/B2: 3.70497
• Sterimol/B3: 4.42449
• Sterimol/B4: 5.91607
• Sterimol/L: 17.2832

Surface and Volume Properties

• Accessible surface: 609.73
• Positive charged surface: 385.118
• Negative charged surface: 224.612
• Volume: 346.875
• Hydrophobic surface: 214.443
• Hydrophilic surface: 395.287

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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