ENAMINE-ZINC02629965

MMsINC code: MMs01261535

• Type: Neutral
• Formula: C₂₅H₃₇N₃O₅S
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)NC(C)C1C2CC(C1)CC2
• InChI: InChI=1/C25H37N3O5S/c1-16(2)23(25(30)26-17(3)22-14-18-7-8-19(22)13-18)27-24(29)20-5-4-6-21(15-20)34(31,32)28-9-11-33-12-10-28/h4-6,15-19,22-23H,7-14H2,1-3H3,(H,26,30)(H,27,29)/t17-,18+,19-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=115.935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.653 g/mol
• logS: -5.55413
• SlogP: 2.4028
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609782
• Sterimol/B1: 2.49136
• Sterimol/B2: 4.50126
• Sterimol/B3: 4.9964
• Sterimol/B4: 7.61442
• Sterimol/L: 22.1583

Surface and Volume Properties

• Accessible surface: 778.029
• Positive charged surface: 532.458
• Negative charged surface: 245.572
• Volume: 470
• Hydrophobic surface: 608.224
• Hydrophilic surface: 169.805

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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