ENAMINE-ZINC05965870

MMsINC code: MMs01648957

• Type: Neutral
• Formula: C₁₉H₂₅N₄O₃S₂+
• SMILES: s1cccc1C([NH+](C)C)CNC(=O)CCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1/C19H24N4O3S2/c1-23(2)15(16-8-6-12-27-16)13-21-18(24)10-5-11-20-19-14-7-3-4-9-17(14)28(25,26)22-19/h3-4,6-9,12,15H,5,10-11,13H2,1-2H3,(H,20,22)(H,21,24)/p+1/t15-/m1/s1

Potential Energy
Epot(MMFF94)=20.3377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.566 g/mol
• logS: -3.73156
• SlogP: 0.6643
• Reactive groups: 0

Topological Properties

• Globularity: 0.0610925
• Sterimol/B1: 2.12738
• Sterimol/B2: 3.64271
• Sterimol/B3: 5.93617
• Sterimol/B4: 6.34691
• Sterimol/L: 20.1775

Surface and Volume Properties

• Accessible surface: 699.775
• Positive charged surface: 433.212
• Negative charged surface: 266.563
• Volume: 386
• Hydrophobic surface: 515.991
• Hydrophilic surface: 183.784

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• 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