NCID-ZINC05049612

MMsINC code: MMs02433335

• Type: Neutral
• Formula: C₁₃H₂₃N₃O₆S
• SMILES: S(C(N1C=C(C)C(=O)NC1=O)C(N)C(O)C(O)C(O)CO)CC
• InChI: InChI=1/C13H23N3O6S/c1-3-23-12(8(14)10(20)9(19)7(18)5-17)16-4-6(2)11(21)15-13(16)22/h4,7-10,12,17-20H,3,5,14H2,1-2H3,(H,15,21,22)/t7-,8+,9-,10+,12+/m1/s1

Potential Energy
Epot(MMFF94)=90.3487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.408 g/mol
• logS: -0.40503
• SlogP: -2.0765
• Reactive groups: 0

Topological Properties

• Globularity: 0.141598
• Sterimol/B1: 2.11793
• Sterimol/B2: 3.00904
• Sterimol/B3: 5.35244
• Sterimol/B4: 7.82863
• Sterimol/L: 15.7958

Surface and Volume Properties

• Accessible surface: 555.87
• Positive charged surface: 351.619
• Negative charged surface: 204.251
• Volume: 305.375
• Hydrophobic surface: 219.347
• Hydrophilic surface: 336.523

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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