ENAMINE-ZINC03372076

MMsINC code: MMs01402453

• Type: Neutral
• Formula: C₂₁H₂₄N₅O₃S₃+
• SMILES: s1c2c(CCC2)c(C#N)c1NC(=O)CSc1[nH+]c2cc(S(=O)(=O)N)ccc2n1CCCC
• InChI: InChI=1/C21H23N5O3S3/c1-2-3-9-26-17-8-7-13(32(23,28)29)10-16(17)24-21(26)30-12-19(27)25-20-15(11-22)14-5-4-6-18(14)31-20/h7-8,10H,2-6,9,12H2,1H3,(H,25,27)(H2,23,28,29)/p+1

Potential Energy
Epot(MMFF94)=9.33683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.653 g/mol
• logS: -7.45411
• SlogP: 3.32192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0838648
• Sterimol/B1: 2.30517
• Sterimol/B2: 3.07302
• Sterimol/B3: 6.19046
• Sterimol/B4: 9.54219
• Sterimol/L: 20.2797

Surface and Volume Properties

• Accessible surface: 770.268
• Positive charged surface: 475.864
• Negative charged surface: 294.405
• Volume: 431.75
• Hydrophobic surface: 446.862
• Hydrophilic surface: 323.406

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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