COMGENEX-ZINC06709546

MMsINC code: MMs01190586

• Type: Neutral
• Formula: C₁₉H₂₃N₄O₃S-
• SMILES: S=C(NC1CC1)NCCc1nc2cc(ccc2n1CC1OCCC1)C(=O)[O-]
• InChI: InChI=1/C19H24N4O3S/c24-18(25)12-3-6-16-15(10-12)22-17(23(16)11-14-2-1-9-26-14)7-8-20-19(27)21-13-4-5-13/h3,6,10,13-14H,1-2,4-5,7-9,11H2,(H,24,25)(H2,20,21,27)/p-1/t14-/m0/s1

Potential Energy
Epot(MMFF94)=35.7391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.484 g/mol
• logS: -4.27312
• SlogP: 1.01417
• Reactive groups: 1

Topological Properties

• Globularity: 0.052515
• Sterimol/B1: 3.59336
• Sterimol/B2: 4.18748
• Sterimol/B3: 5.0697
• Sterimol/B4: 8.9862
• Sterimol/L: 18.6166

Surface and Volume Properties

• Accessible surface: 679.6
• Positive charged surface: 428.93
• Negative charged surface: 250.67
• Volume: 366.375
• Hydrophobic surface: 432.824
• Hydrophilic surface: 246.776

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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