ANALYTICONDISCOVERY-ZINC04277975

MMsINC code: MMs00035489

• Type: Neutral
• Formula: C₂₇H₃₂N₆O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)C1CCNCC1
• InChI: InChI=1/C27H32N6O4S/c28-24(34)21(14-18-15-30-20-5-2-1-4-19(18)20)31-25(35)22-16-32(26(36)17-7-9-29-10-8-17)11-12-33(22)27(37)23-6-3-13-38-23/h1-6,13,15,17,21-22,29-30H,7-12,14,16H2,(H2,28,34)(H,31,35)/t21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=178.454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.657 g/mol
• logS: -4.09331
• SlogP: 1.09477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0913027
• Sterimol/B1: 2.95452
• Sterimol/B2: 5.29687
• Sterimol/B3: 5.30315
• Sterimol/B4: 9.62436
• Sterimol/L: 18.6655

Surface and Volume Properties

• Accessible surface: 786.827
• Positive charged surface: 518.242
• Negative charged surface: 266.241
• Volume: 492.75
• Hydrophobic surface: 573.948
• Hydrophilic surface: 212.879

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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