CHEMDIV-ZINC04758017

MMsINC code: MMs00947571

• Type: Neutral
• Formula: C₁₄H₁₇N₃O₅S₃
• SMILES: s1cccc1S(=O)(=O)NCC(=O)NCCc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C14H17N3O5S3/c15-24(19,20)12-5-3-11(4-6-12)7-8-16-13(18)10-17-25(21,22)14-2-1-9-23-14/h1-6,9,17H,7-8,10H2,(H,16,18)(H2,15,19,20)

Potential Energy
Epot(MMFF94)=21.4265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.504 g/mol
• logS: -3.41642
• SlogP: 0.03267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0367062
• Sterimol/B1: 2.64447
• Sterimol/B2: 3.47432
• Sterimol/B3: 4.21604
• Sterimol/B4: 5.8119
• Sterimol/L: 20.2508

Surface and Volume Properties

• Accessible surface: 638.446
• Positive charged surface: 312.172
• Negative charged surface: 326.275
• Volume: 325.125
• Hydrophobic surface: 367.703
• Hydrophilic surface: 270.743

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• 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