PUBCHEM-ZINC05116921

MMsINC code: MMs03204572

• Type: Neutral
• Formula: C₉H₁₃N₃O₄S
• SMILES: S(C(CC(O)=O)c1[nH]cnc1)CC(N)C(O)=O
• InChI: InChI=1/C9H13N3O4S/c10-5(9(15)16)3-17-7(1-8(13)14)6-2-11-4-12-6/h2,4-5,7H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)/t5-,7+/m0/s1

Potential Energy
Epot(MMFF94)=29.754 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.286 g/mol
• logS: -0.67242
• SlogP: 0.1661
• Reactive groups: 0

Topological Properties

• Globularity: 0.116018
• Sterimol/B1: 2.51029
• Sterimol/B2: 3.44937
• Sterimol/B3: 4.34759
• Sterimol/B4: 7.41287
• Sterimol/L: 12.053

Surface and Volume Properties

• Accessible surface: 459.962
• Positive charged surface: 314.991
• Negative charged surface: 144.97
• Volume: 220.5
• Hydrophobic surface: 172.72
• Hydrophilic surface: 287.242

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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