ASINEX-ZINC01364313

MMsINC code: MMs00247977

• Type: Neutral
• Formula: C₁₉H₂₁N₅O₃S
• SMILES: S(CC(=O)Nc1nc(ccc1)C)c1nnc(n1CC1OCCC1)-c1occc1
• InChI: InChI=1/C19H21N5O3S/c1-13-5-2-8-16(20-13)21-17(25)12-28-19-23-22-18(15-7-4-10-27-15)24(19)11-14-6-3-9-26-14/h2,4-5,7-8,10,14H,3,6,9,11-12H2,1H3,(H,20,21,25)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=62.9365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.475 g/mol
• logS: -5.8116
• SlogP: 3.41772
• Reactive groups: 0

Topological Properties

• Globularity: 0.0278233
• Sterimol/B1: 2.31521
• Sterimol/B2: 3.42487
• Sterimol/B3: 4.74266
• Sterimol/B4: 7.8884
• Sterimol/L: 19.3453

Surface and Volume Properties

• Accessible surface: 681.175
• Positive charged surface: 439.635
• Negative charged surface: 241.54
• Volume: 365.875
• Hydrophobic surface: 553.788
• Hydrophilic surface: 127.387

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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