ENAMINE-ZINC06588992

MMsINC code: MMs01680006

• Type: Neutral
• Formula: C₁₈H₂₅N₄O₃S+
• SMILES: S(CC(=O)NC(=O)NCCCOC)c1[nH+]cc(n1CC)-c1ccccc1
• InChI: InChI=1/C18H24N4O3S/c1-3-22-15(14-8-5-4-6-9-14)12-20-18(22)26-13-16(23)21-17(24)19-10-7-11-25-2/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H2,19,21,23,24)/p+1

Potential Energy
Epot(MMFF94)=1.1353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.489 g/mol
• logS: -4.94976
• SlogP: 2.2099
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464199
• Sterimol/B1: 2.83884
• Sterimol/B2: 4.38021
• Sterimol/B3: 5.00795
• Sterimol/B4: 6.38112
• Sterimol/L: 20.6454

Surface and Volume Properties

• Accessible surface: 679.401
• Positive charged surface: 500.948
• Negative charged surface: 178.453
• Volume: 367
• Hydrophobic surface: 485.243
• Hydrophilic surface: 194.158

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 0

Drug- and Lead-like Properties

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