ENAMINE-ZINC05687541

MMsINC code: MMs01632727

• Type: Neutral
• Formula: C₁₆H₁₇N₃O₄S
• SMILES: S(=O)(=O)(N)c1cc([N+](=O)[O-])c(NC2CCCc3c2cccc3)cc1
• InChI: InChI=1/C16H17N3O4S/c17-24(22,23)12-8-9-15(16(10-12)19(20)21)18-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14,18H,3,5,7H2,(H2,17,22,23)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=78.8764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.395 g/mol
• logS: -4.86694
• SlogP: 2.82717
• Reactive groups: 0

Topological Properties

• Globularity: 0.127119
• Sterimol/B1: 2.47115
• Sterimol/B2: 3.69056
• Sterimol/B3: 4.96729
• Sterimol/B4: 7.79677
• Sterimol/L: 14.4498

Surface and Volume Properties

• Accessible surface: 547.822
• Positive charged surface: 282.126
• Negative charged surface: 265.696
• Volume: 296.875
• Hydrophobic surface: 339.187
• Hydrophilic surface: 208.635

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 1