NCID-ZINC04983182

MMsINC code: MMs02423607

• Type: Neutral
• Formula: C₁₄H₁₉N₅O₄S
• SMILES: S=C(N)c1c2c(ncnc2NCC)n(c1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C14H19N5O4S/c1-2-16-12-8-6(11(15)24)3-19(13(8)18-5-17-12)14-10(22)9(21)7(4-20)23-14/h3,5,7,9-10,14,20-22H,2,4H2,1H3,(H2,15,24)(H,16,17,18)/t7-,9+,10-,14+/m0/s1

Potential Energy
Epot(MMFF94)=103.919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.403 g/mol
• logS: -3.01374
• SlogP: -0.7957
• Reactive groups: 0

Topological Properties

• Globularity: 0.067242
• Sterimol/B1: 3.13159
• Sterimol/B2: 4.22206
• Sterimol/B3: 4.83256
• Sterimol/B4: 6.21759
• Sterimol/L: 15.576

Surface and Volume Properties

• Accessible surface: 580.001
• Positive charged surface: 408.293
• Negative charged surface: 167.729
• Volume: 306.625
• Hydrophobic surface: 222.36
• Hydrophilic surface: 357.641

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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