NCID-ZINC01703641

MMsINC code: MMs02332667

• Type: Neutral
• Formula: C₁₉H₂₇N₇O₃S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)Cn1c2ncnc(NCC(O)CN(CC)CC)c2nc1
• InChI: InChI=1/C19H27N7O3S/c1-3-25(4-2)11-15(27)9-21-18-17-19(23-12-22-18)26(13-24-17)10-14-5-7-16(8-6-14)30(20,28)29/h5-8,12-13,15,27H,3-4,9-11H2,1-2H3,(H2,20,28,29)(H,21,22,23)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=72.8875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.537 g/mol
• logS: -3.81795
• SlogP: 0.903
• Reactive groups: 0

Topological Properties

• Globularity: 0.0484834
• Sterimol/B1: 2.64906
• Sterimol/B2: 4.08794
• Sterimol/B3: 5.04001
• Sterimol/B4: 7.10071
• Sterimol/L: 22.2622

Surface and Volume Properties

• Accessible surface: 733.806
• Positive charged surface: 514.017
• Negative charged surface: 219.79
• Volume: 398.625
• Hydrophobic surface: 416.488
• Hydrophilic surface: 317.318

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1