NCID-ZINC04991633

MMsINC code: MMs02425345

• Type: Neutral
• Formula: C₃₅H₅₆O₆S
• SMILES: S(C(CC(O)=O)C(O)=O)CC(OC1CC2=CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C)=O
• InChI: InChI=1/C35H56O6S/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-34(24,5)29(26)15-17-35(27,28)6)41-32(38)20-42-30(33(39)40)19-31(36)37/h10,21-23,25-30H,7-9,11-20H2,1-6H3,(H,36,37)(H,39,40)/t22-,23-,25+,26+,27-,28+,29+,30+,34+,35-/m1/s1

Potential Energy
Epot(MMFF94)=185.674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.893 g/mol
• logS: -12.8436
• SlogP: 8.2368
• Reactive groups: 1

Topological Properties

• Globularity: 0.0391744
• Sterimol/B1: 3.13709
• Sterimol/B2: 3.26892
• Sterimol/B3: 5.62335
• Sterimol/B4: 6.28111
• Sterimol/L: 27.8419

Surface and Volume Properties

• Accessible surface: 952.224
• Positive charged surface: 653.246
• Negative charged surface: 298.978
• Volume: 607.75
• Hydrophobic surface: 610.187
• Hydrophilic surface: 342.037

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0