ENAMINE-ZINC05753907

MMsINC code: MMs01637622

• Type: Neutral
• Formula: C₁₇H₁₆N₄O₄S₂
• SMILES: s1c2CCCc2c2c1ncnc2OCC(=O)Nc1cc(S(=O)(=O)N)ccc1
• InChI: InChI=1/C17H16N4O4S2/c18-27(23,24)11-4-1-3-10(7-11)21-14(22)8-25-16-15-12-5-2-6-13(12)26-17(15)20-9-19-16/h1,3-4,7,9H,2,5-6,8H2,(H,21,22)(H2,18,23,24)

Potential Energy
Epot(MMFF94)=69.6699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.471 g/mol
• logS: -5.71094
• SlogP: 1.84484
• Reactive groups: 0

Topological Properties

• Globularity: 0.0430349
• Sterimol/B1: 2.097
• Sterimol/B2: 3.58242
• Sterimol/B3: 5.41407
• Sterimol/B4: 7.91572
• Sterimol/L: 18.5009

Surface and Volume Properties

• Accessible surface: 634.684
• Positive charged surface: 389.137
• Negative charged surface: 240.255
• Volume: 336.125
• Hydrophobic surface: 385.182
• Hydrophilic surface: 249.502

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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