MICROSOURCE-ZINC03874396

MMsINC code: MMs02188251

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₅S
• SMILES: S(CCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=113.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.561 g/mol
• logS: -4.58281
• SlogP: 1.19707
• Reactive groups: 0

Topological Properties

• Globularity: 0.11334
• Sterimol/B1: 2.56453
• Sterimol/B2: 3.34876
• Sterimol/B3: 6.65192
• Sterimol/B4: 9.30413
• Sterimol/L: 17.6983

Surface and Volume Properties

• Accessible surface: 732.122
• Positive charged surface: 465.362
• Negative charged surface: 266.76
• Volume: 418.625
• Hydrophobic surface: 463.76
• Hydrophilic surface: 268.362

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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