ENAMINE-ZINC03258383

MMsINC code: MMs01335113

• Type: Neutral
• Formula: C₂₇H₂₄N₅O₃S₂+
• SMILES: s1cc(nc1NC(=O)C(Sc1[nH+]c2c(n1CCc1ccccc1)cccc2)C)-c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C27H23N5O3S2/c1-18(25(33)30-26-28-23(17-36-26)20-10-7-11-21(16-20)32(34)35)37-27-29-22-12-5-6-13-24(22)31(27)15-14-19-8-3-2-4-9-19/h2-13,16-18H,14-15H2,1H3,(H,28,30,33)/p+1/t18-/m0/s1

Potential Energy
Epot(MMFF94)=71.4082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.653 g/mol
• logS: -10.1071
• SlogP: 6.11547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0404633
• Sterimol/B1: 2.51453
• Sterimol/B2: 5.66844
• Sterimol/B3: 6.79943
• Sterimol/B4: 7.81211
• Sterimol/L: 21.3192

Surface and Volume Properties

• Accessible surface: 827.71
• Positive charged surface: 409.538
• Negative charged surface: 418.173
• Volume: 486.875
• Hydrophobic surface: 606.764
• Hydrophilic surface: 220.946

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0