BACHEM-ZINC02560961

MMsINC code: MMs00484060

• Type: Neutral
• Formula: C₁₁H₂₃N₅O₃S
• SMILES: S(CCC(NC(=O)C(N)CCCNC(N)=N)C(O)=O)C
• InChI: InChI=1/C11H23N5O3S/c1-20-6-4-8(10(18)19)16-9(17)7(12)3-2-5-15-11(13)14/h7-8H,2-6,12H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=0.42794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.403 g/mol
• logS: -1.36804
• SlogP: -1.10053
• Reactive groups: 0

Topological Properties

• Globularity: 0.0933675
• Sterimol/B1: 2.12685
• Sterimol/B2: 2.85869
• Sterimol/B3: 5.65606
• Sterimol/B4: 8.67279
• Sterimol/L: 17.3043

Surface and Volume Properties

• Accessible surface: 589.839
• Positive charged surface: 406.701
• Negative charged surface: 183.138
• Volume: 285.625
• Hydrophobic surface: 236.988
• Hydrophilic surface: 352.851

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0