CHEMDIV-ZINC03634316

MMsINC code: MMs00912398

• Type: Neutral
• Formula: C₂₀H₂₀N₄O₅S
• SMILES: S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C2C3CC(C=C3)C2C(O)=O)cc1
• InChI: InChI=1/C20H20N4O5S/c1-11-8-9-21-20(22-11)24-30(28,29)15-6-4-14(5-7-15)23-18(25)16-12-2-3-13(10-12)17(16)19(26)27/h2-9,12-13,16-17H,10H2,1H3,(H,23,25)(H,26,27)(H,21,22,24)/t12-,13+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=39.8372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.469 g/mol
• logS: -3.40728
• SlogP: 2.04722
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680063
• Sterimol/B1: 2.46483
• Sterimol/B2: 3.28717
• Sterimol/B3: 5.70499
• Sterimol/B4: 7.87895
• Sterimol/L: 18.3937

Surface and Volume Properties

• Accessible surface: 662.995
• Positive charged surface: 406.119
• Negative charged surface: 256.876
• Volume: 370.75
• Hydrophobic surface: 424.109
• Hydrophilic surface: 238.886

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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