IBS-ZINC04808921

MMsINC code: MMs01894886

• Type: Neutral
• Formula: C₁₇H₂₇N₄S+
• SMILES: S=C(NC12CC3CC(C1)CC(C2)C3)NCCCn1cc[nH+]c1
• InChI: InChI=1/C17H26N4S/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)/p+1/t13-,14+,15-,17-

Potential Energy
Epot(MMFF94)=29.1573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.497 g/mol
• logS: -4.1174
• SlogP: 2.3916
• Reactive groups: 1

Topological Properties

• Globularity: 0.0586549
• Sterimol/B1: 2.78625
• Sterimol/B2: 3.39087
• Sterimol/B3: 4.41015
• Sterimol/B4: 6.07075
• Sterimol/L: 17.7884

Surface and Volume Properties

• Accessible surface: 590.689
• Positive charged surface: 496.365
• Negative charged surface: 94.3239
• Volume: 324.25
• Hydrophobic surface: 404.582
• Hydrophilic surface: 186.107

Pharmacophoric Properties

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