ANALYTICONDISCOVERY-ZINC05398892

MMsINC code: MMs00036258

• Type: Neutral
• Formula: C₂₇H₃₁N₅O₄S
• SMILES: S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=C(NC(=O)NC2CCCCC2)C1=O)c1c2ncccc2ccc1
• InChI: InChI=1/C27H31N5O4S/c33-26-22(30-27(34)29-21-8-2-1-3-9-21)11-12-23-20-14-18(16-32(23)26)15-31(17-20)37(35,36)24-10-4-6-19-7-5-13-28-25(19)24/h4-7,10-13,18,20-21H,1-3,8-9,14-17H2,(H2,29,30,34)/t18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=89.6448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.642 g/mol
• logS: -5.06233
• SlogP: 3.1171
• Reactive groups: 0

Topological Properties

• Globularity: 0.0988821
• Sterimol/B1: 2.45927
• Sterimol/B2: 4.11464
• Sterimol/B3: 6.17211
• Sterimol/B4: 7.94827
• Sterimol/L: 21.1602

Surface and Volume Properties

• Accessible surface: 766.661
• Positive charged surface: 535.566
• Negative charged surface: 225.559
• Volume: 472
• Hydrophobic surface: 647.138
• Hydrophilic surface: 119.523

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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