MAYBRIDGE-ZINC04394961

MMsINC code: MMs02174912

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₄S
• SMILES: S=C(NNC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)CC1OCCC1
• InChI: InChI=1/C20H29N3O4S/c1-20(2,3)27-19(25)21-16(12-14-8-5-4-6-9-14)18(24)23-22-17(28)13-15-10-7-11-26-15/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,21,25)(H,22,28)(H,23,24)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=124.376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.535 g/mol
• logS: -4.73832
• SlogP: 2.63967
• Reactive groups: 0

Topological Properties

• Globularity: 0.0345576
• Sterimol/B1: 2.13982
• Sterimol/B2: 3.88371
• Sterimol/B3: 4.58492
• Sterimol/B4: 9.42126
• Sterimol/L: 18.5171

Surface and Volume Properties

• Accessible surface: 707.845
• Positive charged surface: 465.537
• Negative charged surface: 242.308
• Volume: 392
• Hydrophobic surface: 514.2
• Hydrophilic surface: 193.645

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1