ASINEX-ZINC04887993

MMsINC code: MMs00394726

• Type: Neutral
• Formula: C₂₄H₃₂N₃S+
• SMILES: S=C(NC1CC2[NH+](C(C1)CCC2)Cc1ccc(cc1)C)NCc1ccccc1
• InChI: InChI=1/C24H31N3S/c1-18-10-12-20(13-11-18)17-27-22-8-5-9-23(27)15-21(14-22)26-24(28)25-16-19-6-3-2-4-7-19/h2-4,6-7,10-13,21-23H,5,8-9,14-17H2,1H3,(H2,25,26,28)/p+1/t21-,22+,23-

Potential Energy
Epot(MMFF94)=49.3645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.607 g/mol
• logS: -6.01072
• SlogP: 3.66052
• Reactive groups: 1

Topological Properties

• Globularity: 0.0742265
• Sterimol/B1: 2.22122
• Sterimol/B2: 3.43221
• Sterimol/B3: 4.65622
• Sterimol/B4: 9.38141
• Sterimol/L: 19.7938

Surface and Volume Properties

• Accessible surface: 706.27
• Positive charged surface: 462.855
• Negative charged surface: 243.415
• Volume: 415.125
• Hydrophobic surface: 614.289
• Hydrophilic surface: 91.981

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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