PUBCHEM-ZINC03874911

MMsINC code: MMs03082657

• Type: Neutral
• Formula: C₁₈H₂₃N₆O₇S+
• SMILES: S(CC(=O)c1ccc(N[N+]#N)cc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H4-,21,22,23,25,26,27,28,29,30,31)/p+1/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=104.135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.483 g/mol
• logS: -2.53145
• SlogP: -0.33982
• Reactive groups: 1

Topological Properties

• Globularity: 0.0259519
• Sterimol/B1: 2.15201
• Sterimol/B2: 3.774
• Sterimol/B3: 4.38582
• Sterimol/B4: 11.9572
• Sterimol/L: 22.2903

Surface and Volume Properties

• Accessible surface: 777.312
• Positive charged surface: 452.288
• Negative charged surface: 325.025
• Volume: 401
• Hydrophobic surface: 304.862
• Hydrophilic surface: 472.45

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0