ANALYTICONDISCOVERY-ZINC04237017

MMsINC code: MMs00032854

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₅S₂
• SMILES: s1cccc1CNC(=O)CC1c2nc(sc2CC2C(CO)(C)C(O)CCC12C)NC(OCC=C)=O
• InChI: InChI=1/C25H33N3O5S2/c1-4-9-33-23(32)28-22-27-21-16(11-20(31)26-13-15-6-5-10-34-15)24(2)8-7-19(30)25(3,14-29)18(24)12-17(21)35-22/h4-6,10,16,18-19,29-30H,1,7-9,11-14H2,2-3H3,(H,26,31)(H,27,28,32)/t16-,18+,19-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=171.524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.687 g/mol
• logS: -4.75303
• SlogP: 4.32747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617377
• Sterimol/B1: 2.55012
• Sterimol/B2: 4.78037
• Sterimol/B3: 7.69576
• Sterimol/B4: 9.52648
• Sterimol/L: 19.077

Surface and Volume Properties

• Accessible surface: 793.626
• Positive charged surface: 495.745
• Negative charged surface: 297.881
• Volume: 470.375
• Hydrophobic surface: 511.134
• Hydrophilic surface: 282.492

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1