ANALYTICONDISCOVERY-ZINC05413406

MMsINC code: MMs00036686

• Type: Neutral
• Formula: C₂₅H₃₇N₅O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C1CCNCC1
• InChI: InChI=1/C25H37N5O4S/c26-22(31)19(15-17-5-2-1-3-6-17)28-23(32)20-16-29(24(33)18-8-10-27-11-9-18)12-13-30(20)25(34)21-7-4-14-35-21/h4,7,14,17-20,27H,1-3,5-6,8-13,15-16H2,(H2,26,31)(H,28,32)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=172.169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.668 g/mol
• logS: -4.97708
• SlogP: 1.3412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0900022
• Sterimol/B1: 3.7843
• Sterimol/B2: 3.87535
• Sterimol/B3: 5.173
• Sterimol/B4: 10.1042
• Sterimol/L: 17.6921

Surface and Volume Properties

• Accessible surface: 760.55
• Positive charged surface: 543.384
• Negative charged surface: 217.167
• Volume: 472.125
• Hydrophobic surface: 589.128
• Hydrophilic surface: 171.422

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