ENAMINE-ZINC03200551

MMsINC code: MMs01304198

• Type: Neutral
• Formula: C₂₇H₂₃N₅O₇S₂
• SMILES: S(=O)(=O)(Nc1ccc(NC(=O)C)cc1)c1cc(S(=O)(=O)Nc2ccc(NC(=O)C)cc2)c2NC(=O)c3c2c1ccc3
• InChI: InChI=1/C27H23N5O7S2/c1-15(33)28-17-6-10-19(11-7-17)31-40(36,37)23-14-24(26-25-21(23)4-3-5-22(25)27(35)30-26)41(38,39)32-20-12-8-18(9-13-20)29-16(2)34/h3-14,31-32H,1-2H3,(H,28,33)(H,29,34)(H,30,35)

Potential Energy
Epot(MMFF94)=116.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 593.641 g/mol
• logS: -7.32983
• SlogP: 3.9239
• Reactive groups: 0

Topological Properties

• Globularity: 0.169853
• Sterimol/B1: 2.90563
• Sterimol/B2: 3.67778
• Sterimol/B3: 7.09913
• Sterimol/B4: 8.87211
• Sterimol/L: 21.3726

Surface and Volume Properties

• Accessible surface: 829.456
• Positive charged surface: 442.621
• Negative charged surface: 381.085
• Volume: 493.25
• Hydrophobic surface: 510.226
• Hydrophilic surface: 319.23

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0