NCID-ZINC04416277

MMsINC code: MMs02386116

• Type: Neutral
• Formula: C₂₄H₃₅NO₄S
• SMILES: S1CC(NC12CC1CCC3C(C1(CC2)C)C(=O)CC1(C3CCC1C(=O)C)C)C(O)=O
• InChI: InChI=1/C24H35NO4S/c1-13(26)16-6-7-17-15-5-4-14-10-24(25-18(12-30-24)21(28)29)9-8-22(14,2)20(15)19(27)11-23(16,17)3/h14-18,20,25H,4-12H2,1-3H3,(H,28,29)/t14-,15+,16-,17+,18-,20-,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=219.546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.613 g/mol
• logS: -5.28858
• SlogP: 3.8992
• Reactive groups: 0

Topological Properties

• Globularity: 0.172069
• Sterimol/B1: 2.37838
• Sterimol/B2: 3.8428
• Sterimol/B3: 4.75206
• Sterimol/B4: 8.15674
• Sterimol/L: 16.6404

Surface and Volume Properties

• Accessible surface: 601.04
• Positive charged surface: 422.133
• Negative charged surface: 178.907
• Volume: 406.375
• Hydrophobic surface: 425.122
• Hydrophilic surface: 175.918

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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