ENAMINE-ZINC05263944

MMsINC code: MMs01604980

• Type: Neutral
• Formula: C₁₉H₂₁N₄O₃S₂+
• SMILES: S(C(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)c1[nH+]cc(n1C)-c1ccccc1
• InChI: InChI=1/C19H20N4O3S2/c1-13(18(24)22-15-8-10-16(11-9-15)28(20,25)26)27-19-21-12-17(23(19)2)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,24)(H2,20,25,26)/p+1/t13-/m0/s1

Potential Energy
Epot(MMFF94)=21.5174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.534 g/mol
• logS: -6.42729
• SlogP: 2.6321
• Reactive groups: 0

Topological Properties

• Globularity: 0.0296976
• Sterimol/B1: 2.2102
• Sterimol/B2: 2.34444
• Sterimol/B3: 4.9165
• Sterimol/B4: 5.82852
• Sterimol/L: 21.6712

Surface and Volume Properties

• Accessible surface: 680.234
• Positive charged surface: 398.116
• Negative charged surface: 282.118
• Volume: 377
• Hydrophobic surface: 403.073
• Hydrophilic surface: 277.161

Pharmacophoric Properties

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