SIAL-ZINC05316792

MMsINC code: MMs03929367

• Type: Neutral
• Formula: C₃₆H₃₆N₄O₃S
• SMILES: s1c(C(=O)CC(=O)C(=O)Nc2c(cc(cc2C(C)C)C)C(C)C)c(nc1-n1nc(cc1-c1ccccc1)-c1ccccc1)C
• InChI: InChI=1/C36H36N4O3S/c1-21(2)27-17-23(5)18-28(22(3)4)33(27)38-35(43)32(42)20-31(41)34-24(6)37-36(44-34)40-30(26-15-11-8-12-16-26)19-29(39-40)25-13-9-7-10-14-25/h7-19,21-22H,20H2,1-6H3,(H,38,43)

Potential Energy
Epot(MMFF94)=201.347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.775 g/mol
• logS: -11.6372
• SlogP: 8.30704
• Reactive groups: 0

Topological Properties

• Globularity: 0.0517974
• Sterimol/B1: 4.49
• Sterimol/B2: 5.68529
• Sterimol/B3: 6.10561
• Sterimol/B4: 9.52277
• Sterimol/L: 22.8639

Surface and Volume Properties

• Accessible surface: 972.761
• Positive charged surface: 567.1
• Negative charged surface: 405.661
• Volume: 590.5
• Hydrophobic surface: 791.364
• Hydrophilic surface: 181.397

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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