ANALYTICONDISCOVERY-ZINC04260479

MMsINC code: MMs00034559

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₅S
• SMILES: s1cccc1CN1C2C(N(CC2)C(=O)CC(CC(O)=O)(C)C)C(=O)N(CCC)C1=O
• InChI: InChI=1/C21H29N3O5S/c1-4-8-23-19(28)18-15(24(20(23)29)13-14-6-5-10-30-14)7-9-22(18)16(25)11-21(2,3)12-17(26)27/h5-6,10,15,18H,4,7-9,11-13H2,1-3H3,(H,26,27)/t15-,18+/m1/s1

Potential Energy
Epot(MMFF94)=73.7555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.545 g/mol
• logS: -3.44113
• SlogP: 3.0492
• Reactive groups: 0

Topological Properties

• Globularity: 0.0693472
• Sterimol/B1: 2.29153
• Sterimol/B2: 2.95561
• Sterimol/B3: 4.35537
• Sterimol/B4: 11.57
• Sterimol/L: 18.4835

Surface and Volume Properties

• Accessible surface: 687.233
• Positive charged surface: 449.924
• Negative charged surface: 237.309
• Volume: 402.5
• Hydrophobic surface: 494.509
• Hydrophilic surface: 192.724

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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