ENAMINE-ZINC06510817

MMsINC code: MMs01667353

• Type: Neutral
• Formula: C₁₉H₁₉N₅O₄S
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1/C19H19N5O4S/c25-18(22-23-19(26)17-15-8-1-2-9-16(15)20-21-17)13-6-5-7-14(12-13)29(27,28)24-10-3-4-11-24/h1-2,5-9,12H,3-4,10-11H2,(H,20,21)(H,22,25)(H,23,26)

Potential Energy
Epot(MMFF94)=88.1501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.458 g/mol
• logS: -4.48498
• SlogP: 1.4222
• Reactive groups: 0

Topological Properties

• Globularity: 0.0380576
• Sterimol/B1: 2.95458
• Sterimol/B2: 4.29711
• Sterimol/B3: 5.36263
• Sterimol/B4: 5.45397
• Sterimol/L: 20.6093

Surface and Volume Properties

• Accessible surface: 662.161
• Positive charged surface: 374.86
• Negative charged surface: 281.458
• Volume: 361.25
• Hydrophobic surface: 447.017
• Hydrophilic surface: 215.144

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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