NCID-ZINC01762584

MMsINC code: MMs02368137

• Type: Neutral
• Formula: C₁₉H₁₈N₆O₆S
• SMILES: S(Cc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H18N6O6S/c20-19-24-15-14(17(29)25-19)22-10(7-21-15)8-32-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,7,12H,5-6,8H2,(H,23,28)(H,26,27)(H,30,31)(H3,20,21,24,25,29)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=69.3998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.455 g/mol
• logS: -3.25028
• SlogP: 0.7727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0400307
• Sterimol/B1: 2.20648
• Sterimol/B2: 2.31517
• Sterimol/B3: 5.7551
• Sterimol/B4: 8.4141
• Sterimol/L: 21.4504

Surface and Volume Properties

• Accessible surface: 726.849
• Positive charged surface: 428.513
• Negative charged surface: 298.337
• Volume: 382.5
• Hydrophobic surface: 258.163
• Hydrophilic surface: 468.686

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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