ENAMINE-ZINC03572039

MMsINC code: MMs01514312

• Type: Neutral
• Formula: C₂₂H₂₅N₄O₃S₂+
• SMILES: s1c2CCCc2c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1
• InChI: InChI=1/C22H24N4O3S2/c27-21-20-17-7-4-8-18(17)30-22(20)24-19(23-21)15-25-10-12-26(13-11-25)31(28,29)14-9-16-5-2-1-3-6-16/h1-3,5-6,9,14H,4,7-8,10-13,15H2,(H,23,24,27)/p+1/b14-9+

Potential Energy
Epot(MMFF94)=78.3835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.599 g/mol
• logS: -4.6769
• SlogP: 1.21134
• Reactive groups: 0

Topological Properties

• Globularity: 0.0672883
• Sterimol/B1: 2.43221
• Sterimol/B2: 3.96009
• Sterimol/B3: 4.32114
• Sterimol/B4: 9.0805
• Sterimol/L: 19.2664

Surface and Volume Properties

• Accessible surface: 716.815
• Positive charged surface: 452.717
• Negative charged surface: 264.098
• Volume: 414.75
• Hydrophobic surface: 557.821
• Hydrophilic surface: 158.994

Pharmacophoric Properties

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