NCID-ZINC05887015

MMsINC code: MMs02510024

• Type: Neutral
• Formula: C₁₄H₂₀N₄O₇S
• SMILES: s1cc(nc1C1OC(CO)C(O)C1O)C(NC(CCC(=O)N)C(O)=O)=N
• InChI: InChI=1/C14H20N4O7S/c15-8(20)2-1-5(14(23)24)17-12(16)6-4-26-13(18-6)11-10(22)9(21)7(3-19)25-11/h4-5,7,9-11,19,21-22H,1-3H2,(H2,15,20)(H2,16,17)(H,23,24)/t5-,7-,9+,10+,11+/m0/s1

Potential Energy
Epot(MMFF94)=81.3625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.401 g/mol
• logS: -0.60165
• SlogP: -1.97373
• Reactive groups: 0

Topological Properties

• Globularity: 0.0729054
• Sterimol/B1: 2.8613
• Sterimol/B2: 3.12507
• Sterimol/B3: 4.24899
• Sterimol/B4: 7.64483
• Sterimol/L: 15.9704

Surface and Volume Properties

• Accessible surface: 631.344
• Positive charged surface: 414.487
• Negative charged surface: 216.858
• Volume: 324.125
• Hydrophobic surface: 245.998
• Hydrophilic surface: 385.346

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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