ANALYTICONDISCOVERY-ZINC04260535

MMsINC code: MMs00034606

• Type: Neutral
• Formula: C₂₉H₃₅N₃O₄S
• SMILES: s1c2c(nc1-c1cccnc1)C(CC(=O)NCc1ccc(OC)cc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H35N3O4S/c1-28-11-10-24(34)29(2,17-33)23(28)14-22-26(32-27(37-22)19-5-4-12-30-16-19)21(28)13-25(35)31-15-18-6-8-20(36-3)9-7-18/h4-9,12,16,21,23-24,33-34H,10-11,13-15,17H2,1-3H3,(H,31,35)/t21-,23+,24-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=222.301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.682 g/mol
• logS: -5.04738
• SlogP: 4.60207
• Reactive groups: 0

Topological Properties

• Globularity: 0.065861
• Sterimol/B1: 2.85346
• Sterimol/B2: 4.45972
• Sterimol/B3: 5.30335
• Sterimol/B4: 9.90217
• Sterimol/L: 19.8446

Surface and Volume Properties

• Accessible surface: 782.154
• Positive charged surface: 546.62
• Negative charged surface: 235.534
• Volume: 491.125
• Hydrophobic surface: 602.756
• Hydrophilic surface: 179.398

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0