NCID-ZINC05923693

MMsINC code: MMs02511634

• Type: Neutral
• Formula: C₂₃H₃₀N₄O₅S
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)Cc2ccccc2)C(C(=O)NC(CC(C)C)C(O)=O)=C(C1)C
• InChI: InChI=1/C23H30N4O5S/c1-12(2)9-16(23(31)32)25-20(29)18-13(3)11-33-22-17(21(30)27(18)22)26-19(28)15(24)10-14-7-5-4-6-8-14/h4-8,12,15-17,22H,9-11,24H2,1-3H3,(H,25,29)(H,26,28)(H,31,32)/t15-,16-,17+,22+/m0/s1

Potential Energy
Epot(MMFF94)=131.194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.582 g/mol
• logS: -4.83686
• SlogP: 0.84577
• Reactive groups: 0

Topological Properties

• Globularity: 0.149314
• Sterimol/B1: 2.84129
• Sterimol/B2: 4.43146
• Sterimol/B3: 7.18319
• Sterimol/B4: 8.1926
• Sterimol/L: 17.6778

Surface and Volume Properties

• Accessible surface: 764.392
• Positive charged surface: 438.993
• Negative charged surface: 290.784
• Volume: 442.375
• Hydrophobic surface: 460.527
• Hydrophilic surface: 303.865

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0