ENAMINE-ZINC03250046

MMsINC code: MMs01330120

• Type: Neutral
• Formula: C₁₆H₁₇N₅O₃S₃
• SMILES: s1cccc1-c1nc(SCC(=O)NCCc2ccc(S(=O)(=O)N)cc2)[nH]n1
• InChI: InChI=1/C16H17N5O3S3/c17-27(23,24)12-5-3-11(4-6-12)7-8-18-14(22)10-26-16-19-15(20-21-16)13-2-1-9-25-13/h1-6,9H,7-8,10H2,(H,18,22)(H2,17,23,24)(H,19,20,21)

Potential Energy
Epot(MMFF94)=40.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.542 g/mol
• logS: -6.14328
• SlogP: 1.63157
• Reactive groups: 0

Topological Properties

• Globularity: 0.0199815
• Sterimol/B1: 3.514
• Sterimol/B2: 3.61739
• Sterimol/B3: 3.61788
• Sterimol/B4: 6.99165
• Sterimol/L: 22.9817

Surface and Volume Properties

• Accessible surface: 691.088
• Positive charged surface: 362.269
• Negative charged surface: 328.819
• Volume: 356.375
• Hydrophobic surface: 392.314
• Hydrophilic surface: 298.774

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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