IBS-ZINC02339668

MMsINC code: MMs01836914

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₄S
• SMILES: S(=O)(=O)(N1CCCCC1C)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(ccc2O)C)cc1
• InChI: InChI=1/C23H26N4O4S/c1-15-6-11-22(28)19(13-15)20-14-21(26-25-20)23(29)24-17-7-9-18(10-8-17)32(30,31)27-12-4-3-5-16(27)2/h6-11,13-14,16,28H,3-5,12H2,1-2H3,(H,24,29)(H,25,26)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=128.111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.551 g/mol
• logS: -5.4459
• SlogP: 3.90612
• Reactive groups: 0

Topological Properties

• Globularity: 0.0202054
• Sterimol/B1: 3.20738
• Sterimol/B2: 3.88195
• Sterimol/B3: 3.95042
• Sterimol/B4: 5.83198
• Sterimol/L: 23.2404

Surface and Volume Properties

• Accessible surface: 731.591
• Positive charged surface: 453.048
• Negative charged surface: 278.543
• Volume: 410
• Hydrophobic surface: 524.688
• Hydrophilic surface: 206.903

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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