COMGENEX-ZINC04781838

MMsINC code: MMs01160397

• Type: Neutral
• Formula: C₂₀H₃₀N₃O₃S₂+
• SMILES: S1CC([NH2+]C12CCN(S(=O)(=O)\C=C\c1ccccc1)CC2)C(=O)NC(CC)C
• InChI: InChI=1/C20H29N3O3S2/c1-3-16(2)21-19(24)18-15-27-20(22-18)10-12-23(13-11-20)28(25,26)14-9-17-7-5-4-6-8-17/h4-9,14,16,18,22H,3,10-13,15H2,1-2H3,(H,21,24)/p+1/b14-9+/t16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=24.5956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.61 g/mol
• logS: -4.03542
• SlogP: 1.3727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0802214
• Sterimol/B1: 2.27034
• Sterimol/B2: 4.65762
• Sterimol/B3: 5.55165
• Sterimol/B4: 6.94209
• Sterimol/L: 18.1721

Surface and Volume Properties

• Accessible surface: 715.271
• Positive charged surface: 445.473
• Negative charged surface: 269.798
• Volume: 405.5
• Hydrophobic surface: 532.947
• Hydrophilic surface: 182.324

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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