ANALYTICONDISCOVERY-ZINC03840089

MMsINC code: MMs00026987

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₆S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C25H29N3O6S/c1-34-21-13-16(35-2)8-9-17(21)25(33)27-18-11-15(12-20(29)22(18)30)24(32)28-19(23(26)31)10-14-6-4-3-5-7-14/h3-9,11,13,18-20,22,29-30H,10,12H2,1-2H3,(H2,26,31)(H,27,33)(H,28,32)/t18-,19-,20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=126.459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.588 g/mol
• logS: -5.02438
• SlogP: 0.78017
• Reactive groups: 0

Topological Properties

• Globularity: 0.19129
• Sterimol/B1: 2.20485
• Sterimol/B2: 3.7238
• Sterimol/B3: 8.08835
• Sterimol/B4: 9.19036
• Sterimol/L: 17.798

Surface and Volume Properties

• Accessible surface: 806.078
• Positive charged surface: 496.786
• Negative charged surface: 309.292
• Volume: 458.875
• Hydrophobic surface: 513.401
• Hydrophilic surface: 292.677

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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