ANALYTICONDISCOVERY-ZINC04221507

MMsINC code: MMs00029888

• Type: Ionized
• Formula: C₂₉H₃₃N₅O₈S-2
• SMILES: s1cccc1C(=O)NC1CC(N(C1)C(=O)C1CCCCC1C(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C29H35N5O8S/c1-32-10-4-8-20(32)24(35)30-16-12-21(28(39)40)33(14-16)26(37)18-6-2-3-7-19(18)27(38)34-15-17(13-22(34)29(41)42)31-25(36)23-9-5-11-43-23/h4-5,8-11,16-19,21-22H,2-3,6-7,12-15H2,1H3,(H,30,35)(H,31,36)(H,39,40)(H,41,42)/p-2/t16-,17-,18-,19+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=87.8815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.676 g/mol
• logS: -4.21104
• SlogP: -1.1492
• Reactive groups: 0

Topological Properties

• Globularity: 0.0959163
• Sterimol/B1: 2.43664
• Sterimol/B2: 3.53732
• Sterimol/B3: 8.21605
• Sterimol/B4: 9.21216
• Sterimol/L: 22.5819

Surface and Volume Properties

• Accessible surface: 905.309
• Positive charged surface: 514.907
• Negative charged surface: 390.402
• Volume: 544.25
• Hydrophobic surface: 644.147
• Hydrophilic surface: 261.162

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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