ENAMINE-ZINC03324335

MMsINC code: MMs01372120

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₆S₂
• SMILES: S(=O)(=O)(NCC(=O)NC(C)c1ccc(S(=O)(=O)N)cc1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C18H22N4O6S2/c1-12(14-3-7-16(8-4-14)29(19,25)26)21-18(24)11-20-30(27,28)17-9-5-15(6-10-17)22-13(2)23/h3-10,12,20H,11H2,1-2H3,(H,21,24)(H,22,23)(H2,19,25,26)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=36.0727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.528 g/mol
• logS: -3.9266
• SlogP: 0.5436
• Reactive groups: 0

Topological Properties

• Globularity: 0.0499641
• Sterimol/B1: 2.86363
• Sterimol/B2: 3.47364
• Sterimol/B3: 3.94226
• Sterimol/B4: 9.62539
• Sterimol/L: 19.6394

Surface and Volume Properties

• Accessible surface: 724.627
• Positive charged surface: 381.202
• Negative charged surface: 343.426
• Volume: 382.25
• Hydrophobic surface: 396.951
• Hydrophilic surface: 327.676

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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