PUBCHEM-ZINC06476808

MMsINC code: MMs03756390

• Type: Neutral
• Formula: C₁₉H₂₃N₅O₃S
• SMILES: s1c2c(nc1C(O)(O)C(NC(=O)C1C=CC=C1)CCCN=C(N)N)cccc2
• InChI: InChI=1/C19H23N5O3S/c20-18(21)22-11-5-10-15(24-16(25)12-6-1-2-7-12)19(26,27)17-23-13-8-3-4-9-14(13)28-17/h1-4,6-9,12,15,26-27H,5,10-11H2,(H,24,25)(H4,20,21,22)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=68.3478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.491 g/mol
• logS: -3.33986
• SlogP: 1.0258
• Reactive groups: 0

Topological Properties

• Globularity: 0.0701719
• Sterimol/B1: 2.65472
• Sterimol/B2: 4.5583
• Sterimol/B3: 4.93061
• Sterimol/B4: 7.06483
• Sterimol/L: 17.9595

Surface and Volume Properties

• Accessible surface: 666.221
• Positive charged surface: 414.39
• Negative charged surface: 251.83
• Volume: 368.375
• Hydrophobic surface: 392.699
• Hydrophilic surface: 273.522

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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