PUBCHEM-ZINC05933122

MMsINC code: MMs03451062

• Type: Neutral
• Formula: C₁₈H₂₂N₆O₃S
• SMILES: S(=O)(=O)(N)c1cc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)ccc1
• InChI: InChI=1/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)

Potential Energy
Epot(MMFF94)=33.4502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.479 g/mol
• logS: -6.45662
• SlogP: 2.703
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733657
• Sterimol/B1: 2.097
• Sterimol/B2: 4.13344
• Sterimol/B3: 5.07187
• Sterimol/B4: 9.49527
• Sterimol/L: 15.7353

Surface and Volume Properties

• Accessible surface: 639.21
• Positive charged surface: 447.967
• Negative charged surface: 191.243
• Volume: 354.25
• Hydrophobic surface: 393.653
• Hydrophilic surface: 245.557

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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