ANALYTICONDISCOVERY-ZINC04277937

MMsINC code: MMs00035466

• Type: Neutral
• Formula: C₂₇H₂₆N₆O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)c1cccnc1
• InChI: InChI=1/C27H26N6O4S/c28-24(34)21(13-18-15-30-20-7-2-1-6-19(18)20)31-25(35)22-16-32(26(36)17-5-3-9-29-14-17)10-11-33(22)27(37)23-8-4-12-38-23/h1-9,12,14-15,21-22,30H,10-11,13,16H2,(H2,28,34)(H,31,35)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=203.097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.609 g/mol
• logS: -4.52727
• SlogP: 1.80397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678526
• Sterimol/B1: 2.29959
• Sterimol/B2: 4.57158
• Sterimol/B3: 5.8717
• Sterimol/B4: 9.54091
• Sterimol/L: 17.8172

Surface and Volume Properties

• Accessible surface: 787.772
• Positive charged surface: 481.435
• Negative charged surface: 302.381
• Volume: 473.125
• Hydrophobic surface: 586.531
• Hydrophilic surface: 201.241

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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