ENAMINE-ZINC06542228

MMsINC code: MMs01669542

• Type: Neutral
• Formula: C₁₉H₂₉N₄O₃S+
• SMILES: s1cccc1CNC(=O)C[NH+](CC)CN1C(=O)C2(NC1=O)CCC(CC2)C
• InChI: InChI=1/C19H28N4O3S/c1-3-22(12-16(24)20-11-15-5-4-10-27-15)13-23-17(25)19(21-18(23)26)8-6-14(2)7-9-19/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,20,24)(H,21,26)/p+1/t14-,19+

Potential Energy
Epot(MMFF94)=-10.6312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.532 g/mol
• logS: -3.6742
• SlogP: 0.9937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710014
• Sterimol/B1: 2.29869
• Sterimol/B2: 2.63524
• Sterimol/B3: 4.89353
• Sterimol/B4: 11.0896
• Sterimol/L: 18.102

Surface and Volume Properties

• Accessible surface: 674.555
• Positive charged surface: 446.048
• Negative charged surface: 228.508
• Volume: 381.5
• Hydrophobic surface: 509.527
• Hydrophilic surface: 165.028

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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