IFLAB-ZINC02712418

MMsINC code: MMs01999397

• Type: Neutral
• Formula: C₁₇H₂₁N₅O₃S₂
• SMILES: s1cccc1C(=O)NC=1C(=O)NC(SCC(=O)N2CCC(CC2)C)=NC=1N
• InChI: InChI=1/C17H21N5O3S2/c1-10-4-6-22(7-5-10)12(23)9-27-17-20-14(18)13(16(25)21-17)19-15(24)11-3-2-8-26-11/h2-3,8,10H,4-7,9H2,1H3,(H,19,24)(H3,18,20,21,25)

Potential Energy
Epot(MMFF94)=51.4051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.519 g/mol
• logS: -4.9092
• SlogP: 1.0832
• Reactive groups: 0

Topological Properties

• Globularity: 0.0226381
• Sterimol/B1: 2.53028
• Sterimol/B2: 2.53986
• Sterimol/B3: 3.99364
• Sterimol/B4: 6.81758
• Sterimol/L: 20.9725

Surface and Volume Properties

• Accessible surface: 659.132
• Positive charged surface: 402.638
• Negative charged surface: 256.493
• Volume: 355.875
• Hydrophobic surface: 392.447
• Hydrophilic surface: 266.685

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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