IBS-ZINC02161186

MMsINC code: MMs01797690

• Type: Ionized
• Formula: C₁₈H₂₂N₃O₄S-
• SMILES: S(CCC(N1C=Nc2c(cccc2)C1=O)C(=O)NC(C(C)C)C(=O)[O-])C
• InChI: InChI=1/C18H23N3O4S/c1-11(2)15(18(24)25)20-16(22)14(8-9-26-3)21-10-19-13-7-5-4-6-12(13)17(21)23/h4-7,10-11,14-15H,8-9H2,1-3H3,(H,20,22)(H,24,25)/p-1/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=54.399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.457 g/mol
• logS: -4.335
• SlogP: 0.8146
• Reactive groups: 0

Topological Properties

• Globularity: 0.127994
• Sterimol/B1: 2.81272
• Sterimol/B2: 4.85408
• Sterimol/B3: 5.614
• Sterimol/B4: 7.8589
• Sterimol/L: 14.2077

Surface and Volume Properties

• Accessible surface: 634.737
• Positive charged surface: 352.274
• Negative charged surface: 282.463
• Volume: 352.25
• Hydrophobic surface: 415.461
• Hydrophilic surface: 219.276

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1