ENAMINE-ZINC03258387

MMsINC code: MMs01335118

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=70.7901 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: 0.0507425
• Sterimol/B1: 2.48996
• Sterimol/B2: 6.09066
• Sterimol/B3: 7.13817
• Sterimol/B4: 7.53403
• Sterimol/L: 21.2662

Surface and Volume Properties

• Accessible surface: 828.265
• Positive charged surface: 417.398
• Negative charged surface: 410.867
• Volume: 486.375
• Hydrophobic surface: 613.238
• Hydrophilic surface: 215.027

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