ENAMINE-ZINC05902580

MMsINC code: MMs01645007

• Type: Neutral
• Formula: C₁₈H₁₈N₅O₃S+
• SMILES: S(=O)(=O)(NC1=[NH+]CCC1)c1cc(NC(=O)c2n[nH]c3c2cccc3)ccc1
• InChI: InChI=1/C18H17N5O3S/c24-18(17-14-7-1-2-8-15(14)21-22-17)20-12-5-3-6-13(11-12)27(25,26)23-16-9-4-10-19-16/h1-3,5-8,11H,4,9-10H2,(H,19,23)(H,20,24)(H,21,22)/p+1

Potential Energy
Epot(MMFF94)=17.3535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.44 g/mol
• logS: -4.5186
• SlogP: 0.3664
• Reactive groups: 0

Topological Properties

• Globularity: 0.0383978
• Sterimol/B1: 3.19376
• Sterimol/B2: 4.59221
• Sterimol/B3: 4.94927
• Sterimol/B4: 6.30216
• Sterimol/L: 17.9801

Surface and Volume Properties

• Accessible surface: 633.771
• Positive charged surface: 377.934
• Negative charged surface: 251.149
• Volume: 338.375
• Hydrophobic surface: 432.288
• Hydrophilic surface: 201.483

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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