KEYORGANICS-ZINC01405375

MMsINC code: MMs02109011

• Type: Ionized
• Formula: C₁₈H₁₉N₄O₄S-
• SMILES: S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1ncnc2c1cc(OC)c(OC)c2
• InChI: InChI=1/C18H19N4O4S/c1-25-16-9-14-15(10-17(16)26-2)21-11-22-18(14)20-8-7-12-3-5-13(6-4-12)27(19,23)24/h3-6,9-11H,7-8H2,1-2H3,(H2-,19,20,21,22,23,24)/q-1

Potential Energy
Epot(MMFF94)=75.811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.44 g/mol
• logS: -4.42327
• SlogP: 2.27317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0307745
• Sterimol/B1: 2.41518
• Sterimol/B2: 3.66246
• Sterimol/B3: 3.78423
• Sterimol/B4: 9.16107
• Sterimol/L: 20.9618

Surface and Volume Properties

• Accessible surface: 655.976
• Positive charged surface: 425.182
• Negative charged surface: 225.046
• Volume: 345.75
• Hydrophobic surface: 452.99
• Hydrophilic surface: 202.986

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 3
• 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