ENAMINE-ZINC05268214

MMsINC code: MMs01606074

• Type: Neutral
• Formula: C₁₈H₂₁N₄O₃S₂+
• SMILES: S(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1[nH+]c2cc(ccc2[nH]1)C
• InChI: InChI=1/C18H20N4O3S2/c1-12-2-7-15-16(10-12)22-18(21-15)26-11-17(23)20-9-8-13-3-5-14(6-4-13)27(19,24)25/h2-7,10H,8-9,11H2,1H3,(H,20,23)(H,21,22)(H2,19,24,25)/p+1

Potential Energy
Epot(MMFF94)=-0.263729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.523 g/mol
• logS: -6.1058
• SlogP: 1.38879
• Reactive groups: 0

Topological Properties

• Globularity: 0.0210477
• Sterimol/B1: 2.48993
• Sterimol/B2: 3.20584
• Sterimol/B3: 4.14982
• Sterimol/B4: 5.58398
• Sterimol/L: 23.3384

Surface and Volume Properties

• Accessible surface: 701.52
• Positive charged surface: 408.627
• Negative charged surface: 292.894
• Volume: 363
• Hydrophobic surface: 410.26
• Hydrophilic surface: 291.26

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