ENAMINE-ZINC03170513

MMsINC code: MMs01294055

• Type: Neutral
• Formula: C₁₆H₁₈N₃O₄S₂+
• SMILES: s1cc[n+]2cc(n(c12)CCCS(O)(=O)=O)CNC(=O)c1ccccc1
• InChI: InChI=1/C16H17N3O4S2/c20-15(13-5-2-1-3-6-13)17-11-14-12-18-8-9-24-16(18)19(14)7-4-10-25(21,22)23/h1-3,5-6,8-9,12H,4,7,10-11H2,(H-,17,20,21,22,23)/p+1

Potential Energy
Epot(MMFF94)=64.0929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.469 g/mol
• logS: -3.57285
• SlogP: 1.4633
• Reactive groups: 0

Topological Properties

• Globularity: 0.16023
• Sterimol/B1: 2.98125
• Sterimol/B2: 3.94443
• Sterimol/B3: 5.40792
• Sterimol/B4: 7.97021
• Sterimol/L: 15.7979

Surface and Volume Properties

• Accessible surface: 604.208
• Positive charged surface: 346.545
• Negative charged surface: 257.663
• Volume: 330.25
• Hydrophobic surface: 419.348
• Hydrophilic surface: 184.86

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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