ASINEX-ZINC00883548

MMsINC code: MMs00207064

• Type: Neutral
• Formula: C₂₈H₃₃N₅O₄S₂
• SMILES: s1cccc1C(N(C(=O)c1nccnc1)c1ccc(S(=O)(=O)N2CC(CCC2)C)cc1)C(=O)NC1CCCC1
• InChI: InChI=1/C28H33N5O4S2/c1-20-6-4-16-32(19-20)39(36,37)23-12-10-22(11-13-23)33(28(35)24-18-29-14-15-30-24)26(25-9-5-17-38-25)27(34)31-21-7-2-3-8-21/h5,9-15,17-18,20-21,26H,2-4,6-8,16,19H2,1H3,(H,31,34)/t20-,26-/m0/s1

Potential Energy
Epot(MMFF94)=178.697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.735 g/mol
• logS: -4.45806
• SlogP: 4.5011
• Reactive groups: 0

Topological Properties

• Globularity: 0.168095
• Sterimol/B1: 3.82064
• Sterimol/B2: 4.52856
• Sterimol/B3: 6.55835
• Sterimol/B4: 10.2961
• Sterimol/L: 18.3422

Surface and Volume Properties

• Accessible surface: 839.464
• Positive charged surface: 580.73
• Negative charged surface: 258.734
• Volume: 518.75
• Hydrophobic surface: 725.008
• Hydrophilic surface: 114.456

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0