PUBCHEM-ZINC04517691

MMsINC code: MMs03127432

• Type: Neutral
• Formula: C₁₄H₂₁N₅O₃S
• SMILES: S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CC(C)C
• InChI: InChI=1/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14+/m0/s1

Potential Energy
Epot(MMFF94)=99.4316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.42 g/mol
• logS: -2.88785
• SlogP: 0.5124
• Reactive groups: 0

Topological Properties

• Globularity: 0.0554496
• Sterimol/B1: 2.97342
• Sterimol/B2: 4.48272
• Sterimol/B3: 4.49466
• Sterimol/B4: 4.68534
• Sterimol/L: 17.375

Surface and Volume Properties

• Accessible surface: 581.633
• Positive charged surface: 444.727
• Negative charged surface: 136.906
• Volume: 305.5
• Hydrophobic surface: 280.526
• Hydrophilic surface: 301.107

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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