ANALYTICONDISCOVERY-ZINC03841637

MMsINC code: MMs00028368

• Type: Neutral
• Formula: C₂₇H₃₉N₅O₄S
• SMILES: s1c2c(nc1Nc1cccnc1)C(CC(=O)NCCN1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H39N5O4S/c1-26-6-5-22(34)27(2,17-33)21(26)15-20-24(31-25(37-20)30-18-4-3-7-28-16-18)19(26)14-23(35)29-8-9-32-10-12-36-13-11-32/h3-4,7,16,19,21-22,33-34H,5-6,8-15,17H2,1-2H3,(H,29,35)(H,30,31)/t19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=244.808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.706 g/mol
• logS: -2.95487
• SlogP: 2.53567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0484916
• Sterimol/B1: 2.25707
• Sterimol/B2: 4.58244
• Sterimol/B3: 5.0782
• Sterimol/B4: 11.2677
• Sterimol/L: 19.2702

Surface and Volume Properties

• Accessible surface: 805.573
• Positive charged surface: 629.292
• Negative charged surface: 176.282
• Volume: 494.5
• Hydrophobic surface: 600.917
• Hydrophilic surface: 204.656

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0