CHEMBRIDGE-ZINC01148094

MMsINC code: MMs00671807

• Type: Neutral
• Formula: C₁₈H₁₇N₃O₄S
• SMILES: s1ccnc1NC(=O)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
• InChI: InChI=1/C18H17N3O4S/c22-15(21-18-19-9-10-26-18)11-5-7-12(8-6-11)20-16(23)13-3-1-2-4-14(13)17(24)25/h1-2,5-10,13-14H,3-4H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=73.3874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.417 g/mol
• logS: -2.95563
• SlogP: 3.0009
• Reactive groups: 0

Topological Properties

• Globularity: 0.0364349
• Sterimol/B1: 2.28291
• Sterimol/B2: 4.38722
• Sterimol/B3: 4.55211
• Sterimol/B4: 4.74898
• Sterimol/L: 19.978

Surface and Volume Properties

• Accessible surface: 605.326
• Positive charged surface: 359.947
• Negative charged surface: 245.38
• Volume: 326.375
• Hydrophobic surface: 406.265
• Hydrophilic surface: 199.061

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1