NCID-ZINC05616070

MMsINC code: MMs02480745

• Type: Neutral
• Formula: C₂₅H₂₆ClN₇O₃S
• SMILES: Clc1c2c(nc3c(cccc3)c2Nc2ccc(S(=O)(=O)NC(N)=N)cc2)c(cc1)C(=O)NCCN(C)C
• InChI: InChI=1/C25H26ClN7O3S/c1-33(2)14-13-29-24(34)18-11-12-19(26)21-22(17-5-3-4-6-20(17)31-23(18)21)30-15-7-9-16(10-8-15)37(35,36)32-25(27)28/h3-12H,13-14H2,1-2H3,(H,29,34)(H,30,31)(H4,27,28,32)

Potential Energy
Epot(MMFF94)=97.6157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.048 g/mol
• logS: -6.79188
• SlogP: 3.24817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0621277
• Sterimol/B1: 4.02007
• Sterimol/B2: 5.13804
• Sterimol/B3: 5.84199
• Sterimol/B4: 6.18182
• Sterimol/L: 22.1752

Surface and Volume Properties

• Accessible surface: 810.504
• Positive charged surface: 504.571
• Negative charged surface: 299.393
• Volume: 473
• Hydrophobic surface: 550.747
• Hydrophilic surface: 259.757

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: 1
• Oprea's lead like rule: 0