ANALYTICONDISCOVERY-ZINC04151579

MMsINC code: MMs00029400

• Type: Neutral
• Formula: C₂₇H₃₃N₉O₅S
• SMILES: S(=O)(=O)(NC1CC(N(CC1)C(=O)c1n(nc(c1)C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1ncn(c1)C
• InChI: InChI=1/C27H33N9O5S/c1-16-10-23(35(3)32-16)27(39)36-9-8-18(33-42(40,41)24-14-34(2)15-30-24)12-22(36)26(38)31-21(25(28)37)11-17-13-29-20-7-5-4-6-19(17)20/h4-7,10,13-15,18,21-22,29,33H,8-9,11-12H2,1-3H3,(H2,28,37)(H,31,38)/t18-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=259.463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.685 g/mol
• logS: -3.78597
• SlogP: 0.82619
• Reactive groups: 0

Topological Properties

• Globularity: 0.20471
• Sterimol/B1: 4.66429
• Sterimol/B2: 4.77179
• Sterimol/B3: 5.60006
• Sterimol/B4: 7.39341
• Sterimol/L: 16.5584

Surface and Volume Properties

• Accessible surface: 786.312
• Positive charged surface: 526.016
• Negative charged surface: 257.296
• Volume: 520.375
• Hydrophobic surface: 550.537
• Hydrophilic surface: 235.775

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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